optimizer: _target_: torch.optim.AdamW _partial_: true lr: 7.0e-05 betas: - 0.95 - 0.99 weight_decay: 1.0e-10 loss_function: _target_: mldft.ml.models.components.loss_function.WeightedLoss energy_loss: weight: 0.1 loss: _target_: mldft.ml.models.components.loss_function.EnergyLoss loss_function: _target_: torch.nn.L1Loss reduction: none sample_weigher: _target_: mldft.ml.models.components.sample_weighers.HasEnergyLabelSampleWeigher gradient_loss: weight: 0.9 loss: _target_: mldft.ml.models.components.loss_function.EnergyGradientLoss loss_function: _target_: torch.nn.L1Loss reduction: none sample_weigher: _target_: mldft.ml.models.components.sample_weighers.HasEnergyLabelSampleWeigher scheduler: _target_: torch.optim.lr_scheduler.CosineAnnealingLR _partial_: true T_max: 30 eta_min: 0 last_epoch: -1 _target_: mldft.ml.models.mldft_module.MLDFTLitModule variational: true target_key: kin_plus_xc compile: false basis_info: _target_: mldft.ml.data.components.basis_info.BasisInfo atomic_numbers: - 1 - 6 - 7 - 8 - 9 basis_dict: H: - - 0 - - 31.4995703125 - 1 - - 0 - - 12.599828125 - 1 - - 0 - - 5.0399312499999995 - 1 - - 0 - - 2.0159725 - 1 - - 0 - - 0.806389 - 1 - - 0 - - 0.3225556 - 1 - - 1 - - 5.264942722860335 - 1 - - 1 - - 2.105977089144134 - 1 - - 1 - - 0.8423908356576536 - 1 - - 2 - - 2.2 - 1 C: - - 0 - - 3217.971801757812 - 1 - - 0 - - 1287.188720703125 - 1 - - 0 - - 514.87548828125 - 1 - - 0 - - 205.95019531249997 - 1 - - 0 - - 82.380078125 - 1 - - 0 - - 32.95203125 - 1 - - 0 - - 13.180812499999998 - 1 - - 0 - - 5.2723249999999995 - 1 - - 0 - - 2.10893 - 1 - - 0 - - 0.843572 - 1 - - 0 - - 0.3374288 - 1 - - 1 - - 205.95019531249997 - 1 - - 1 - - 82.380078125 - 1 - - 1 - - 32.95203125 - 1 - - 1 - - 13.180812499999998 - 1 - - 1 - - 5.2723249999999995 - 1 - - 1 - - 2.10893 - 1 - - 1 - - 0.843572 - 1 - - 1 - - 0.3374288 - 1 - - 2 - - 82.380078125 - 1 - - 2 - - 32.95203125 - 1 - - 2 - - 13.180812499999998 - 1 - - 2 - - 5.2723249999999995 - 1 - - 2 - - 2.10893 - 1 - - 2 - - 0.843572 - 1 - - 2 - - 0.3374288 - 1 - - 3 - - 2.8724882288705724 - 1 - - 3 - - 1.148995291548229 - 1 - - 3 - - 0.4595981166192916 - 1 - - 4 - - 1.565 - 1 - - 4 - - 0.626 - 1 'N': - - 0 - - 4044.1761016845703 - 1 - - 0 - - 1617.6704406738281 - 1 - - 0 - - 647.0681762695312 - 1 - - 0 - - 258.8272705078125 - 1 - - 0 - - 103.53090820312501 - 1 - - 0 - - 41.41236328125 - 1 - - 0 - - 16.5649453125 - 1 - - 0 - - 6.6259781250000005 - 1 - - 0 - - 2.65039125 - 1 - - 0 - - 1.0601565 - 1 - - 0 - - 0.4240626 - 1 - - 1 - - 258.8272705078125 - 1 - - 1 - - 103.53090820312501 - 1 - - 1 - - 41.41236328125 - 1 - - 1 - - 16.5649453125 - 1 - - 1 - - 6.6259781250000005 - 1 - - 1 - - 2.65039125 - 1 - - 1 - - 1.0601565 - 1 - - 1 - - 0.4240626 - 1 - - 2 - - 103.53090820312501 - 1 - - 2 - - 41.41236328125 - 1 - - 2 - - 16.5649453125 - 1 - - 2 - - 6.6259781250000005 - 1 - - 2 - - 2.65039125 - 1 - - 2 - - 1.0601565 - 1 - - 2 - - 0.4240626 - 1 - - 3 - - 9.722330954532104 - 1 - - 3 - - 3.8889323818128414 - 1 - - 3 - - 1.5555729527251367 - 1 - - 3 - - 0.6222291810900547 - 1 - - 4 - - 2.2825 - 1 - - 4 - - 0.913 - 1 O: - - 0 - - 5149.951934814453 - 1 - - 0 - - 2059.9807739257812 - 1 - - 0 - - 823.9923095703125 - 1 - - 0 - - 329.596923828125 - 1 - - 0 - - 131.83876953125002 - 1 - - 0 - - 52.7355078125 - 1 - - 0 - - 21.094203125 - 1 - - 0 - - 8.43768125 - 1 - - 0 - - 3.3750725000000004 - 1 - - 0 - - 1.3500290000000001 - 1 - - 0 - - 0.5400116 - 1 - - 1 - - 329.596923828125 - 1 - - 1 - - 131.83876953125002 - 1 - - 1 - - 52.7355078125 - 1 - - 1 - - 21.094203125 - 1 - - 1 - - 8.43768125 - 1 - - 1 - - 3.3750725000000004 - 1 - - 1 - - 1.3500290000000001 - 1 - - 1 - - 0.5400116 - 1 - - 2 - - 131.83876953125002 - 1 - - 2 - - 52.7355078125 - 1 - - 2 - - 21.094203125 - 1 - - 2 - - 8.43768125 - 1 - - 2 - - 3.3750725000000004 - 1 - - 2 - - 1.3500290000000001 - 1 - - 2 - - 0.5400116 - 1 - - 3 - - 13.051271594537257 - 1 - - 3 - - 5.220508637814902 - 1 - - 3 - - 2.088203455125961 - 1 - - 3 - - 0.8352813820503844 - 1 - - 4 - - 3.23 - 1 - - 4 - - 1.292 - 1 F: - - 0 - - 6831.195697784424 - 1 - - 0 - - 2732.4782791137695 - 1 - - 0 - - 1092.9913116455077 - 1 - - 0 - - 437.1965246582031 - 1 - - 0 - - 174.87860986328124 - 1 - - 0 - - 69.95144394531249 - 1 - - 0 - - 27.980577578125 - 1 - - 0 - - 11.19223103125 - 1 - - 0 - - 4.4768924125 - 1 - - 0 - - 1.790756965 - 1 - - 0 - - 0.716302786 - 1 - - 1 - - 437.1965246582031 - 1 - - 1 - - 174.87860986328124 - 1 - - 1 - - 69.95144394531249 - 1 - - 1 - - 27.980577578125 - 1 - - 1 - - 11.19223103125 - 1 - - 1 - - 4.4768924125 - 1 - - 1 - - 1.790756965 - 1 - - 1 - - 0.716302786 - 1 - - 2 - - 174.87860986328124 - 1 - - 2 - - 69.95144394531249 - 1 - - 2 - - 27.980577578125 - 1 - - 2 - - 11.19223103125 - 1 - - 2 - - 4.4768924125 - 1 - - 2 - - 1.790756965 - 1 - - 2 - - 0.716302786 - 1 - - 3 - - 17.493929440258473 - 1 - - 3 - - 6.997571776103389 - 1 - - 3 - - 2.799028710441356 - 1 - - 3 - - 1.1196114841765423 - 1 - - 4 - - 4.375 - 1 - - 4 - - 1.75 - 1 irreps_per_atom: - 6x0e+3x1o+1x2e - 11x0e+8x1o+7x2e+3x3o+2x4e - 11x0e+8x1o+7x2e+4x3o+2x4e - 11x0e+8x1o+7x2e+4x3o+2x4e - 11x0e+8x1o+7x2e+4x3o+2x4e integrals: - - 0.2984739472532341 - 0.5934189838751444 - 1.179821869426472 - 2.345694494785236 - 4.663655425831783 - 9.27217162304913 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - - 0.009288556467748859 - 0.018467292678251337 - 0.03671624326646839 - 0.07299838385028162 - 0.14513369480857588 - 0.2885514480976771 - 0.5736913010385687 - 1.14059974766065 - 2.267713981383998 - 4.508616376526206 - 8.963926578727637 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - - 0.007825504714384474 - 0.015558487092946329 - 0.03093302342230045 - 0.06150032020005282 - 0.12227351116225746 - 0.24310136082728637 - 0.4833284909734446 - 0.9609425031258254 - 1.9105236119102724 - 3.7984587629263493 - 7.552007671460073 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - - 0.006528035680193451 - 0.012978889232011891 - 0.02580432674532231 - 0.0513035643402389 - 0.10200055750302264 - 0.20279514425018577 - 0.4031926053956611 - 0.801618192816233 - 1.593758710984729 - 3.168674128909152 - 6.299884459307203 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - - 0.005281561679856289 - 0.0105006785154186 - 0.020877205638763656 - 0.04150757635739787 - 0.08252440124775452 - 0.1640731018034156 - 0.3262063381056821 - 0.6485558805843418 - 1.2894437694961645 - 2.5636422156783687 - 5.096974032901283 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 loss_log_interval: 50 metric_interval: 50 enable_initial_guess_metrics: false scheduler_interval: epoch logging_mixin_interval: 1000 show_logging_mixins_in_progress_bar: false do_denop_val: false dataset_statistics: null density_optimizer: convergence_tolerance: 0.0001 max_cycle: 1000 reg_epsilon: null reg_gamma: null hard_projection: false eigenvalue_threshold: null quantile_threshold: null orthogonal_projection: true ks_basis: 6-31G(2df,p) apply_reg_mat_to_step: true _target_: mldft.ofdft.optimizer.TorchOptimizer torch_optimizer: _target_: torch.optim.SGD _partial_: true lr: 0.003 momentum: 0.9 denop_settings: initialization: sad guess_path: null normalize_initial_guess: true ks_basis: 6-31G(2df,p) xc_functional: PBE negative_integrated_density_penalty_weight: 0.0 convergence_criterion: last_iter grid_level: 3 grid_prune: nwchem_prune max_xc_memory: 4000 net: radial_embedding_module: basis_info: _target_: mldft.ml.data.components.basis_info.BasisInfo atomic_numbers: - 1 - 6 - 7 - 8 - 9 basis_dict: H: - - 0 - - 31.4995703125 - 1 - - 0 - - 12.599828125 - 1 - - 0 - - 5.0399312499999995 - 1 - - 0 - - 2.0159725 - 1 - - 0 - - 0.806389 - 1 - - 0 - - 0.3225556 - 1 - - 1 - - 5.264942722860335 - 1 - - 1 - - 2.105977089144134 - 1 - - 1 - - 0.8423908356576536 - 1 - - 2 - - 2.2 - 1 C: - - 0 - - 3217.971801757812 - 1 - - 0 - - 1287.188720703125 - 1 - - 0 - - 514.87548828125 - 1 - - 0 - - 205.95019531249997 - 1 - - 0 - - 82.380078125 - 1 - - 0 - - 32.95203125 - 1 - - 0 - - 13.180812499999998 - 1 - - 0 - - 5.2723249999999995 - 1 - - 0 - - 2.10893 - 1 - - 0 - - 0.843572 - 1 - - 0 - - 0.3374288 - 1 - - 1 - - 205.95019531249997 - 1 - - 1 - - 82.380078125 - 1 - - 1 - - 32.95203125 - 1 - - 1 - - 13.180812499999998 - 1 - - 1 - - 5.2723249999999995 - 1 - - 1 - - 2.10893 - 1 - - 1 - - 0.843572 - 1 - - 1 - - 0.3374288 - 1 - - 2 - - 82.380078125 - 1 - - 2 - - 32.95203125 - 1 - - 2 - - 13.180812499999998 - 1 - - 2 - - 5.2723249999999995 - 1 - - 2 - - 2.10893 - 1 - - 2 - - 0.843572 - 1 - - 2 - - 0.3374288 - 1 - - 3 - - 2.8724882288705724 - 1 - - 3 - - 1.148995291548229 - 1 - - 3 - - 0.4595981166192916 - 1 - - 4 - - 1.565 - 1 - - 4 - - 0.626 - 1 'N': - - 0 - - 4044.1761016845703 - 1 - - 0 - - 1617.6704406738281 - 1 - - 0 - - 647.0681762695312 - 1 - - 0 - - 258.8272705078125 - 1 - - 0 - - 103.53090820312501 - 1 - - 0 - - 41.41236328125 - 1 - - 0 - - 16.5649453125 - 1 - - 0 - - 6.6259781250000005 - 1 - - 0 - - 2.65039125 - 1 - - 0 - - 1.0601565 - 1 - - 0 - - 0.4240626 - 1 - - 1 - - 258.8272705078125 - 1 - - 1 - - 103.53090820312501 - 1 - - 1 - - 41.41236328125 - 1 - - 1 - - 16.5649453125 - 1 - - 1 - - 6.6259781250000005 - 1 - - 1 - - 2.65039125 - 1 - - 1 - - 1.0601565 - 1 - - 1 - - 0.4240626 - 1 - - 2 - - 103.53090820312501 - 1 - - 2 - - 41.41236328125 - 1 - - 2 - - 16.5649453125 - 1 - - 2 - - 6.6259781250000005 - 1 - - 2 - - 2.65039125 - 1 - - 2 - - 1.0601565 - 1 - - 2 - - 0.4240626 - 1 - - 3 - - 9.722330954532104 - 1 - - 3 - - 3.8889323818128414 - 1 - - 3 - - 1.5555729527251367 - 1 - - 3 - - 0.6222291810900547 - 1 - - 4 - - 2.2825 - 1 - - 4 - - 0.913 - 1 O: - - 0 - - 5149.951934814453 - 1 - - 0 - - 2059.9807739257812 - 1 - - 0 - - 823.9923095703125 - 1 - - 0 - - 329.596923828125 - 1 - - 0 - - 131.83876953125002 - 1 - - 0 - - 52.7355078125 - 1 - - 0 - - 21.094203125 - 1 - - 0 - - 8.43768125 - 1 - - 0 - - 3.3750725000000004 - 1 - - 0 - - 1.3500290000000001 - 1 - - 0 - - 0.5400116 - 1 - - 1 - - 329.596923828125 - 1 - - 1 - - 131.83876953125002 - 1 - - 1 - - 52.7355078125 - 1 - - 1 - - 21.094203125 - 1 - - 1 - - 8.43768125 - 1 - - 1 - - 3.3750725000000004 - 1 - - 1 - - 1.3500290000000001 - 1 - - 1 - - 0.5400116 - 1 - - 2 - - 131.83876953125002 - 1 - - 2 - - 52.7355078125 - 1 - - 2 - - 21.094203125 - 1 - - 2 - - 8.43768125 - 1 - - 2 - - 3.3750725000000004 - 1 - - 2 - - 1.3500290000000001 - 1 - - 2 - - 0.5400116 - 1 - - 3 - - 13.051271594537257 - 1 - - 3 - - 5.220508637814902 - 1 - - 3 - - 2.088203455125961 - 1 - - 3 - - 0.8352813820503844 - 1 - - 4 - - 3.23 - 1 - - 4 - - 1.292 - 1 F: - - 0 - - 6831.195697784424 - 1 - - 0 - - 2732.4782791137695 - 1 - - 0 - - 1092.9913116455077 - 1 - - 0 - - 437.1965246582031 - 1 - - 0 - - 174.87860986328124 - 1 - - 0 - - 69.95144394531249 - 1 - - 0 - - 27.980577578125 - 1 - - 0 - - 11.19223103125 - 1 - - 0 - - 4.4768924125 - 1 - - 0 - - 1.790756965 - 1 - - 0 - - 0.716302786 - 1 - - 1 - - 437.1965246582031 - 1 - - 1 - - 174.87860986328124 - 1 - - 1 - - 69.95144394531249 - 1 - - 1 - - 27.980577578125 - 1 - - 1 - - 11.19223103125 - 1 - - 1 - - 4.4768924125 - 1 - - 1 - - 1.790756965 - 1 - - 1 - - 0.716302786 - 1 - - 2 - - 174.87860986328124 - 1 - - 2 - - 69.95144394531249 - 1 - - 2 - - 27.980577578125 - 1 - - 2 - - 11.19223103125 - 1 - - 2 - - 4.4768924125 - 1 - - 2 - - 1.790756965 - 1 - - 2 - - 0.716302786 - 1 - - 3 - - 17.493929440258473 - 1 - - 3 - - 6.997571776103389 - 1 - - 3 - - 2.799028710441356 - 1 - - 3 - - 1.1196114841765423 - 1 - - 4 - - 4.375 - 1 - - 4 - - 1.75 - 1 irreps_per_atom: - 6x0e+3x1o+1x2e - 11x0e+8x1o+7x2e+3x3o+2x4e - 11x0e+8x1o+7x2e+4x3o+2x4e - 11x0e+8x1o+7x2e+4x3o+2x4e - 11x0e+8x1o+7x2e+4x3o+2x4e integrals: - - 0.2984739472532341 - 0.5934189838751444 - 1.179821869426472 - 2.345694494785236 - 4.663655425831783 - 9.27217162304913 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - - 0.009288556467748859 - 0.018467292678251337 - 0.03671624326646839 - 0.07299838385028162 - 0.14513369480857588 - 0.2885514480976771 - 0.5736913010385687 - 1.14059974766065 - 2.267713981383998 - 4.508616376526206 - 8.963926578727637 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - - 0.007825504714384474 - 0.015558487092946329 - 0.03093302342230045 - 0.06150032020005282 - 0.12227351116225746 - 0.24310136082728637 - 0.4833284909734446 - 0.9609425031258254 - 1.9105236119102724 - 3.7984587629263493 - 7.552007671460073 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - - 0.006528035680193451 - 0.012978889232011891 - 0.02580432674532231 - 0.0513035643402389 - 0.10200055750302264 - 0.20279514425018577 - 0.4031926053956611 - 0.801618192816233 - 1.593758710984729 - 3.168674128909152 - 6.299884459307203 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - - 0.005281561679856289 - 0.0105006785154186 - 0.020877205638763656 - 0.04150757635739787 - 0.08252440124775452 - 0.1640731018034156 - 0.3262063381056821 - 0.6485558805843418 - 1.2894437694961645 - 2.5636422156783687 - 5.096974032901283 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 directed: true out_channels: 128 _target_: mldft.ml.models.components.radial_embedding.GaussianEmbedding init_radius_range: - 0 - 3 std_init_radius_range: - 0.1 - 3 normalized: true _target_: mldft.ml.models.components.graphformer.Graphformer edge_mlp: _target_: mldft.ml.models.components.mlp.MLP in_channels: 128 hidden_channels: - 768 - 32 activation_layer: _target_: hydra.utils.get_class path: torch.nn.SiLU dropout: 0.0 energy_mlp: _target_: mldft.ml.models.components.graphformer.MLPStack in_channels: 768 hidden_channels: - 768 - 1 activation_layer: _target_: hydra.utils.get_class path: torch.nn.SiLU dropout: 0.0 disable_dropout_last_layer: true disable_activation_last_layer: true disable_norm_last_layer: true mlp_class: _partial_: true _target_: mldft.ml.models.components.mlp.MLP n_mlps: 4 node_embedding_module: _target_: mldft.ml.models.components.node_embedding.NodeEmbedding.from_basis_info basis_info: _target_: mldft.ml.data.components.basis_info.BasisInfo atomic_numbers: - 1 - 6 - 7 - 8 - 9 basis_dict: H: - - 0 - - 31.4995703125 - 1 - - 0 - - 12.599828125 - 1 - - 0 - - 5.0399312499999995 - 1 - - 0 - - 2.0159725 - 1 - - 0 - - 0.806389 - 1 - - 0 - - 0.3225556 - 1 - - 1 - - 5.264942722860335 - 1 - - 1 - - 2.105977089144134 - 1 - - 1 - - 0.8423908356576536 - 1 - - 2 - - 2.2 - 1 C: - - 0 - - 3217.971801757812 - 1 - - 0 - - 1287.188720703125 - 1 - - 0 - - 514.87548828125 - 1 - - 0 - - 205.95019531249997 - 1 - - 0 - - 82.380078125 - 1 - - 0 - - 32.95203125 - 1 - - 0 - - 13.180812499999998 - 1 - - 0 - - 5.2723249999999995 - 1 - - 0 - - 2.10893 - 1 - - 0 - - 0.843572 - 1 - - 0 - - 0.3374288 - 1 - - 1 - - 205.95019531249997 - 1 - - 1 - - 82.380078125 - 1 - - 1 - - 32.95203125 - 1 - - 1 - - 13.180812499999998 - 1 - - 1 - - 5.2723249999999995 - 1 - - 1 - - 2.10893 - 1 - - 1 - - 0.843572 - 1 - - 1 - - 0.3374288 - 1 - - 2 - - 82.380078125 - 1 - - 2 - - 32.95203125 - 1 - - 2 - - 13.180812499999998 - 1 - - 2 - - 5.2723249999999995 - 1 - - 2 - - 2.10893 - 1 - - 2 - - 0.843572 - 1 - - 2 - - 0.3374288 - 1 - - 3 - - 2.8724882288705724 - 1 - - 3 - - 1.148995291548229 - 1 - - 3 - - 0.4595981166192916 - 1 - - 4 - - 1.565 - 1 - - 4 - - 0.626 - 1 'N': - - 0 - - 4044.1761016845703 - 1 - - 0 - - 1617.6704406738281 - 1 - - 0 - - 647.0681762695312 - 1 - - 0 - - 258.8272705078125 - 1 - - 0 - - 103.53090820312501 - 1 - - 0 - - 41.41236328125 - 1 - - 0 - - 16.5649453125 - 1 - - 0 - - 6.6259781250000005 - 1 - - 0 - - 2.65039125 - 1 - - 0 - - 1.0601565 - 1 - - 0 - - 0.4240626 - 1 - - 1 - - 258.8272705078125 - 1 - - 1 - - 103.53090820312501 - 1 - - 1 - - 41.41236328125 - 1 - - 1 - - 16.5649453125 - 1 - - 1 - - 6.6259781250000005 - 1 - - 1 - - 2.65039125 - 1 - - 1 - - 1.0601565 - 1 - - 1 - - 0.4240626 - 1 - - 2 - - 103.53090820312501 - 1 - - 2 - - 41.41236328125 - 1 - - 2 - - 16.5649453125 - 1 - - 2 - - 6.6259781250000005 - 1 - - 2 - - 2.65039125 - 1 - - 2 - - 1.0601565 - 1 - - 2 - - 0.4240626 - 1 - - 3 - - 9.722330954532104 - 1 - - 3 - - 3.8889323818128414 - 1 - - 3 - - 1.5555729527251367 - 1 - - 3 - - 0.6222291810900547 - 1 - - 4 - - 2.2825 - 1 - - 4 - - 0.913 - 1 O: - - 0 - - 5149.951934814453 - 1 - - 0 - - 2059.9807739257812 - 1 - - 0 - - 823.9923095703125 - 1 - - 0 - - 329.596923828125 - 1 - - 0 - - 131.83876953125002 - 1 - - 0 - - 52.7355078125 - 1 - - 0 - - 21.094203125 - 1 - - 0 - - 8.43768125 - 1 - - 0 - - 3.3750725000000004 - 1 - - 0 - - 1.3500290000000001 - 1 - - 0 - - 0.5400116 - 1 - - 1 - - 329.596923828125 - 1 - - 1 - - 131.83876953125002 - 1 - - 1 - - 52.7355078125 - 1 - - 1 - - 21.094203125 - 1 - - 1 - - 8.43768125 - 1 - - 1 - - 3.3750725000000004 - 1 - - 1 - - 1.3500290000000001 - 1 - - 1 - - 0.5400116 - 1 - - 2 - - 131.83876953125002 - 1 - - 2 - - 52.7355078125 - 1 - - 2 - - 21.094203125 - 1 - - 2 - - 8.43768125 - 1 - - 2 - - 3.3750725000000004 - 1 - - 2 - - 1.3500290000000001 - 1 - - 2 - - 0.5400116 - 1 - - 3 - - 13.051271594537257 - 1 - - 3 - - 5.220508637814902 - 1 - - 3 - - 2.088203455125961 - 1 - - 3 - - 0.8352813820503844 - 1 - - 4 - - 3.23 - 1 - - 4 - - 1.292 - 1 F: - - 0 - - 6831.195697784424 - 1 - - 0 - - 2732.4782791137695 - 1 - - 0 - - 1092.9913116455077 - 1 - - 0 - - 437.1965246582031 - 1 - - 0 - - 174.87860986328124 - 1 - - 0 - - 69.95144394531249 - 1 - - 0 - - 27.980577578125 - 1 - - 0 - - 11.19223103125 - 1 - - 0 - - 4.4768924125 - 1 - - 0 - - 1.790756965 - 1 - - 0 - - 0.716302786 - 1 - - 1 - - 437.1965246582031 - 1 - - 1 - - 174.87860986328124 - 1 - - 1 - - 69.95144394531249 - 1 - - 1 - - 27.980577578125 - 1 - - 1 - - 11.19223103125 - 1 - - 1 - - 4.4768924125 - 1 - - 1 - - 1.790756965 - 1 - - 1 - - 0.716302786 - 1 - - 2 - - 174.87860986328124 - 1 - - 2 - - 69.95144394531249 - 1 - - 2 - - 27.980577578125 - 1 - - 2 - - 11.19223103125 - 1 - - 2 - - 4.4768924125 - 1 - - 2 - - 1.790756965 - 1 - - 2 - - 0.716302786 - 1 - - 3 - - 17.493929440258473 - 1 - - 3 - - 6.997571776103389 - 1 - - 3 - - 2.799028710441356 - 1 - - 3 - - 1.1196114841765423 - 1 - - 4 - - 4.375 - 1 - - 4 - - 1.75 - 1 irreps_per_atom: - 6x0e+3x1o+1x2e - 11x0e+8x1o+7x2e+3x3o+2x4e - 11x0e+8x1o+7x2e+4x3o+2x4e - 11x0e+8x1o+7x2e+4x3o+2x4e - 11x0e+8x1o+7x2e+4x3o+2x4e integrals: - - 0.2984739472532341 - 0.5934189838751444 - 1.179821869426472 - 2.345694494785236 - 4.663655425831783 - 9.27217162304913 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - - 0.009288556467748859 - 0.018467292678251337 - 0.03671624326646839 - 0.07299838385028162 - 0.14513369480857588 - 0.2885514480976771 - 0.5736913010385687 - 1.14059974766065 - 2.267713981383998 - 4.508616376526206 - 8.963926578727637 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - - 0.007825504714384474 - 0.015558487092946329 - 0.03093302342230045 - 0.06150032020005282 - 0.12227351116225746 - 0.24310136082728637 - 0.4833284909734446 - 0.9609425031258254 - 1.9105236119102724 - 3.7984587629263493 - 7.552007671460073 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - - 0.006528035680193451 - 0.012978889232011891 - 0.02580432674532231 - 0.0513035643402389 - 0.10200055750302264 - 0.20279514425018577 - 0.4031926053956611 - 0.801618192816233 - 1.593758710984729 - 3.168674128909152 - 6.299884459307203 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - - 0.005281561679856289 - 0.0105006785154186 - 0.020877205638763656 - 0.04150757635739787 - 0.08252440124775452 - 0.1640731018034156 - 0.3262063381056821 - 0.6485558805843418 - 1.2894437694961645 - 2.5636422156783687 - 5.096974032901283 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 out_channels: 768 dst_in_channels: 128 p_hidden_channels: 768 p_num_layers: 3 p_activation: _target_: hydra.utils.get_class path: torch.nn.GELU p_dropout: 0.0 dst_hidden_channels: 768 dst_num_layers: 3 dst_activation: _target_: hydra.utils.get_class path: torch.nn.GELU dst_dropout: 0.0 lambda_co: 10.0 lambda_mul: 0.02 use_per_basis_func_shrink_gate: true cutoff: 6.0 cutoff_start: 0.0 gnn_module: _target_: mldft.ml.models.components.g3d_stack.G3DStack g3d_class: _partial_: true _target_: mldft.ml.models.components.g3d_layer_tf.G3DLayerTF in_reps: _target_: tensorframes.reps.Irreps irreps: 513x0+85x1 n_layers: 8 heads: 32 edge_dim: 1 dropout: 0.0 attention_weight_dropout: 0.0 mlp_hidden_dim: null mlp_activation: _target_: hydra.utils.get_class path: torch.nn.GELU norm_layer_class: _target_: torch_geometric.nn.norm.layer_norm.LayerNorm _partial_: true mode: node activation_dropout: 0.0 cutoff: 6.0 cutoff_start: 0.0 energy_readout_every: 2 atom_ref_module: _target_: mldft.ml.models.components.atom_ref.AtomRef t_z: - 0.09879137575626373 - -19.02383804321289 - -26.849061965942383 - -36.41294860839844 - -47.55839538574219 t_global: 0.0 g_z: - 1.0566341876983643 - 0.7256978154182434 - 0.9232686758041382 - 0.6339267492294312 - 0.6510607600212097 - -0.8356031775474548 - 2.706629311433062e-05 - -0.03823273628950119 - -0.0012841926654800773 - -2.8468857635743916e-05 - 0.006097324192523956 - -0.0012045139446854591 - -1.8167820599046536e-05 - 0.38260653614997864 - -0.0055312784388661385 - 2.411004970781505e-05 - 1.3000845683563966e-05 - 0.1504143476486206 - -0.005462608765810728 - 0.0032468235585838556 - 2.089096784591675 - 1.6370354890823364 - 2.2703945636749268 - 2.6249771118164062 - 3.1782751083374023 - 3.590841293334961 - 3.996891736984253 - 4.287580490112305 - 4.233728885650635 - 2.8891799449920654 - 2.1070146560668945 - 3.075802669627592e-05 - 2.3780961782904342e-05 - 1.9731192878680304e-05 - 2.2017709852661937e-05 - -7.852413546061143e-05 - -4.2323023080825806e-05 - 1.961095040314831e-05 - 0.00014016582281328738 - 1.8769511370919645e-05 - 9.374832188768778e-06 - -0.0010832708794623613 - -0.0005578342243097723 - 2.1941117665846832e-05 - -0.0024595248978585005 - -0.001716454396955669 - -5.128205884830095e-05 - -0.02639290876686573 - -0.020046355202794075 - -0.00035447219852358103 - -0.07367117702960968 - -0.0852225199341774 - -0.0002463268465362489 - -0.024256564676761627 - 0.07497727870941162 - -1.2302089089644141e-05 - 5.04761783304275e-06 - 0.00025857274886220694 - -8.725370207685046e-06 - 0.0002715413284022361 - -1.797786717361305e-05 - 1.433082616131287e-05 - -0.0008220524759963155 - 5.993000013404526e-05 - -0.000900780491065234 - -2.6987532692146488e-05 - 2.3353046344709583e-05 - 0.0018607366364449263 - -3.428889613132924e-05 - 0.0017433990724384785 - 3.838632437691558e-06 - 1.6796222553239204e-05 - -0.005882918834686279 - -0.0009290045127272606 - -0.005889399442821741 - -6.687178392894566e-05 - 0.00014116388047114015 - -0.03256123512983322 - 0.0017914746422320604 - -0.022684665396809578 - 0.00045615213457494974 - 0.00013092358130961657 - 0.0012943478068336844 - 0.04540244862437248 - -0.039344824850559235 - 0.0018309797160327435 - -0.004157399758696556 - 0.7325926423072815 - 0.05103367939591408 - 0.5623335242271423 - 9.56063831836218e-06 - -7.234301847347524e-06 - -2.1900050342082977e-05 - -0.04181547462940216 - 0.0005443169502541423 - 0.008525128476321697 - -0.013916238211095333 - 0.0002753334410954267 - -0.00022498337784782052 - 3.9276743336813524e-05 - 0.057554684579372406 - 0.015850776806473732 - 0.006208773236721754 - 0.002354209776967764 - 4.755937334266491e-05 - -0.0008006824064068496 - 0.0004414584254845977 - 1.4001874923706055 - -0.027925344184041023 - -0.2976057231426239 - 0.4548356533050537 - -2.2132957383291796e-05 - -0.00021065353939775378 - 7.205135716503719e-06 - -0.00015991495456546545 - 0.0073755234479904175 - -0.01038127951323986 - 0.005580177530646324 - -0.003443231573328376 - -0.0076914699748158455 - -0.000344066706020385 - 0.0011792024597525597 - -0.0002913710195571184 - 0.0003483023610897362 - 0.6754028797149658 - 0.02226673811674118 - 0.11001211404800415 - -0.24136798083782196 - 0.25432088971138 - 2.3029282093048096 - 1.8059580326080322 - 2.506732702255249 - 2.9037184715270996 - 3.5297915935516357 - 4.0214362144470215 - 4.534328460693359 - 4.911019802093506 - 4.85017204284668 - 3.2844014167785645 - 1.9976016283035278 - 4.949664435116574e-05 - -0.00031256250804290175 - -8.735850133234635e-05 - 2.7717967896023765e-05 - 0.0008096529636532068 - 0.0002708788961172104 - 1.3513546946342103e-05 - -0.0023354669101536274 - -0.0009501535096205771 - 3.1109510018723086e-05 - 0.004315926227718592 - 0.001859238720498979 - 2.3842680093366653e-05 - -0.010994605720043182 - -0.0021096360869705677 - 9.043970931088552e-05 - -0.023387204855680466 - -0.0017628339119255543 - 7.27264559827745e-05 - -0.1672520637512207 - -0.09124544262886047 - 0.0035284277983009815 - 0.6523366570472717 - 0.3291127383708954 - -5.866560854883573e-07 - -1.8736966012511402e-05 - 0.00022430773242376745 - -0.0003065830678679049 - 0.00028459305758588016 - -1.6660578694427386e-05 - 2.6721638278104365e-05 - -0.0004789399972651154 - 0.0007500785286538303 - -0.0007173289195634425 - -4.777535650646314e-05 - 2.0060542738065124e-05 - 0.0016342796152457595 - -0.0029075636994093657 - 0.002618407132104039 - 2.7283665531285806e-06 - 3.086680226260796e-05 - -0.004287465009838343 - 0.0004908038536086679 - -0.0030256130266934633 - -9.0499670477584e-05 - -0.00013431832485366613 - -0.03648277372121811 - -0.011164948344230652 - -0.014427408576011658 - -0.0002847400610335171 - -4.0562605136074126e-05 - 0.03272206336259842 - 0.04232269152998924 - -0.007706487085670233 - -0.002039659069851041 - -0.003538902150467038 - 0.9694438576698303 - -0.4298575520515442 - 0.6776703000068665 - -1.4866393939882983e-05 - 9.91046181297861e-06 - -3.6894904042128474e-05 - 0.001728932955302298 - 0.0008680399623699486 - 0.0015058693243190646 - 0.0008548962068744004 - -9.381272684549913e-05 - -2.8090727937524207e-05 - -4.351857569417916e-05 - -0.029834581539034843 - -0.0015560088213533163 - 0.004081432707607746 - -0.007347969338297844 - 0.00032928583095781505 - 0.00011882249236805364 - -3.289401502115652e-05 - 0.020457297563552856 - 0.01454925537109375 - 0.018512016162276268 - -0.00782453827559948 - -4.0440969314659014e-05 - 0.0006497251451946795 - -0.001042060786858201 - 1.068689227104187 - -0.09748224169015884 - -0.35640257596969604 - 0.24438758194446564 - 5.849118315381929e-05 - -9.066837810678408e-05 - 7.414100764435716e-06 - -2.972485890495591e-05 - -0.007030094042420387 - -0.003957119770348072 - 0.001956065883859992 - 0.009462659247219563 - -0.004343127366155386 - -0.00017054709314834327 - -0.000175504494109191 - 2.626025161589496e-05 - 0.0004506689729169011 - 0.4262150228023529 - 0.051097359508275986 - 0.03866599500179291 - -0.11689339578151703 - 0.16909533739089966 - 2.4789445400238037 - 1.9461429119110107 - 2.703127861022949 - 3.140252113342285 - 3.831277370452881 - 4.4043426513671875 - 5.00816011428833 - 5.485490322113037 - 5.443316459655762 - 3.9635188579559326 - 2.2132458686828613 - 1.628188147151377e-05 - -0.0005300022312439978 - -1.2811294254788663e-05 - -3.729707168531604e-05 - 0.0016105426475405693 - 5.981904541840777e-05 - -7.28758386685513e-05 - -0.004256039392203093 - -0.00029861892107874155 - 2.1787653167848475e-05 - 0.008971686474978924 - 0.0008690834511071444 - -1.6224761566263624e-05 - -0.011897969990968704 - 0.0010172805050387979 - 0.00022784052998758852 - 0.01756909117102623 - 0.004058659076690674 - -0.00012381876877043396 - -0.2224595844745636 - -0.04958532378077507 - 0.005116569809615612 - 1.0143927335739136 - 0.19375644624233246 - -9.190592209051829e-06 - -3.9677157474216074e-05 - -0.00012482251622714102 - -0.00035783948260359466 - 0.00012646030518226326 - 7.245862889249111e-06 - -1.9366438209544867e-05 - 0.0008134120726026595 - 0.0010118803475052118 - -0.0001482300867792219 - 2.881808359234128e-05 - -8.905259892344475e-05 - 0.0009367489838041365 - -0.0028809532523155212 - 0.0008046370348893106 - 3.564739745343104e-05 - 2.4170303731807508e-05 - 0.009244733490049839 - 0.0026109700556844473 - 0.00011878711666213349 - 5.65903028473258e-05 - -0.0002562828012742102 - -0.017351023852825165 - -0.014406759291887283 - -0.005782487336546183 - 0.0002932212664745748 - 4.5035340008325875e-05 - 0.03585221990942955 - 0.035885486751794815 - -0.0171876959502697 - 0.0020435620099306107 - -0.005019358824938536 - 0.8977614045143127 - -0.284243106842041 - 0.30342400074005127 - 6.760384712833911e-05 - -1.786316352081485e-05 - 2.405602026556153e-05 - 0.002432143548503518 - 0.0009171011624857783 - 0.0014714696444571018 - 0.0002331958239665255 - 9.178338586934842e-06 - -2.591218799352646e-05 - -9.036098163051065e-06 - -0.017227519303560257 - -0.0027137056458741426 - -0.002855706959962845 - -0.0010292580118402839 - 6.495720299426466e-05 - -2.20933043237892e-06 - 3.2158339308807626e-05 - -0.007848578505218029 - 0.014039123430848122 - 0.01751355081796646 - -0.0077932653948664665 - 0.00031235741334967315 - -0.0009070386295206845 - -0.0012632337165996432 - 0.5814120769500732 - -0.060749463737010956 - -0.10313162952661514 - 0.051386963576078415 - 0.00010135334741789848 - 2.957348078780342e-05 - 2.2333382730721496e-05 - 2.822622491294169e-06 - -0.011495335027575493 - 0.0005174195393919945 - 0.0009406747994944453 - 0.0017117041861638427 - -0.0022659609094262123 - -0.000859539897646755 - -4.437101324583637e-06 - -0.0002242322516394779 - 0.0006789338076487184 - 0.23054833710193634 - 0.0008437229553237557 - -0.007583978120237589 - -0.0025680852122604847 - 0.0374477244913578 - 2.6004693508148193 - 2.0442888736724854 - 2.8428032398223877 - 3.313430070877075 - 4.0629682540893555 - 4.710657119750977 - 5.401561260223389 - 5.970823764801025 - 6.0275559425354 - 4.72371244430542 - 2.5410420894622803 - -6.109908281359822e-05 - -0.0015152001287788153 - -0.00029641855508089066 - 0.0001725983602227643 - 0.003539919387549162 - -0.00016146335110533983 - 0.00027557509019970894 - -0.009016288444399834 - -0.0004478614137042314 - 0.00023811076243873686 - 0.017976192757487297 - 0.0004078669298905879 - -4.1251991206081584e-05 - -0.027804723009467125 - -0.0007793658878654242 - -7.122451643226668e-05 - 0.08173047006130219 - 0.0014759026234969497 - -6.308223964879289e-05 - -0.3471255302429199 - -0.006111640017479658 - 1.1324207662255503e-05 - 1.0543053150177002 - 0.006529698148369789 - -0.00011583352170418948 - -0.0002465452125761658 - -0.0001187394154840149 - -0.00013290434435475618 - -0.00021106576605234295 - -0.00029812983120791614 - -3.5627137549454346e-05 - 0.002090450841933489 - -0.0004075657925568521 - 0.0002814098261296749 - -0.00022337754489853978 - 0.00016279514238703996 - 0.0006496122805401683 - 0.00020743918139487505 - -0.0009438844281248748 - -9.296180360252038e-05 - 6.457584095187485e-05 - 0.01984761841595173 - -0.000894084048923105 - 0.0007556770578958094 - -3.9049878978403285e-05 - -0.0003151455894112587 - 0.005617617629468441 - 0.0011529101757332683 - -0.005981433670967817 - -0.00010677964019123465 - -0.00021498587739188224 - 0.009101511910557747 - -0.007676176261156797 - 0.0046297344379127026 - -3.70032103091944e-05 - 4.800144597538747e-05 - 0.786988377571106 - 0.012898375280201435 - 0.004157807677984238 - -0.00028644304256886244 - -3.2397827453678474e-05 - -8.198843715945259e-05 - 0.0031394788529723883 - -0.0005093506188131869 - 0.0001975418854271993 - -0.0003128148091491312 - -0.00016888132086023688 - -8.849892037687823e-05 - -0.00017992586072068661 - -0.012693282216787338 - 0.0011774204904213548 - -0.0017776957247406244 - 0.0002884794375859201 - -4.72083265776746e-05 - 8.816916670184582e-05 - -5.301263081491925e-05 - -0.003086734563112259 - -0.004576220642775297 - 0.0020276429131627083 - -0.0009976282017305493 - -9.34443887672387e-05 - 0.0001123563342844136 - -0.00014064721472095698 - 0.240303635597229 - 0.008551573380827904 - 0.01265723817050457 - 0.009742526337504387 - 1.637647073948756e-05 - 3.113971615675837e-05 - 2.2506024834001437e-05 - -0.00014798730262555182 - -0.006322153843939304 - -0.0006247963174246252 - -0.0015107665676623583 - -0.0016186826396733522 - 0.0009703626856207848 - -8.986162356450222e-06 - -4.6244385885074735e-05 - -0.00014364204253070056 - 9.26140564843081e-05 - 0.08448761701583862 - 0.0016847563674673438 - 0.006954297423362732 - 0.009191587567329407 - -0.0029427811969071627 initial_guess_module: _target_: mldft.ml.models.components.initial_guess_delta_module.InitialGuessDeltaModule input_size: 768 basis_info: _target_: mldft.ml.data.components.basis_info.BasisInfo atomic_numbers: - 1 - 6 - 7 - 8 - 9 basis_dict: H: - - 0 - - 31.4995703125 - 1 - - 0 - - 12.599828125 - 1 - - 0 - - 5.0399312499999995 - 1 - - 0 - - 2.0159725 - 1 - - 0 - - 0.806389 - 1 - - 0 - - 0.3225556 - 1 - - 1 - - 5.264942722860335 - 1 - - 1 - - 2.105977089144134 - 1 - - 1 - - 0.8423908356576536 - 1 - - 2 - - 2.2 - 1 C: - - 0 - - 3217.971801757812 - 1 - - 0 - - 1287.188720703125 - 1 - - 0 - - 514.87548828125 - 1 - - 0 - - 205.95019531249997 - 1 - - 0 - - 82.380078125 - 1 - - 0 - - 32.95203125 - 1 - - 0 - - 13.180812499999998 - 1 - - 0 - - 5.2723249999999995 - 1 - - 0 - - 2.10893 - 1 - - 0 - - 0.843572 - 1 - - 0 - - 0.3374288 - 1 - - 1 - - 205.95019531249997 - 1 - - 1 - - 82.380078125 - 1 - - 1 - - 32.95203125 - 1 - - 1 - - 13.180812499999998 - 1 - - 1 - - 5.2723249999999995 - 1 - - 1 - - 2.10893 - 1 - - 1 - - 0.843572 - 1 - - 1 - - 0.3374288 - 1 - - 2 - - 82.380078125 - 1 - - 2 - - 32.95203125 - 1 - - 2 - - 13.180812499999998 - 1 - - 2 - - 5.2723249999999995 - 1 - - 2 - - 2.10893 - 1 - - 2 - - 0.843572 - 1 - - 2 - - 0.3374288 - 1 - - 3 - - 2.8724882288705724 - 1 - - 3 - - 1.148995291548229 - 1 - - 3 - - 0.4595981166192916 - 1 - - 4 - - 1.565 - 1 - - 4 - - 0.626 - 1 'N': - - 0 - - 4044.1761016845703 - 1 - - 0 - - 1617.6704406738281 - 1 - - 0 - - 647.0681762695312 - 1 - - 0 - - 258.8272705078125 - 1 - - 0 - - 103.53090820312501 - 1 - - 0 - - 41.41236328125 - 1 - - 0 - - 16.5649453125 - 1 - - 0 - - 6.6259781250000005 - 1 - - 0 - - 2.65039125 - 1 - - 0 - - 1.0601565 - 1 - - 0 - - 0.4240626 - 1 - - 1 - - 258.8272705078125 - 1 - - 1 - - 103.53090820312501 - 1 - - 1 - - 41.41236328125 - 1 - - 1 - - 16.5649453125 - 1 - - 1 - - 6.6259781250000005 - 1 - - 1 - - 2.65039125 - 1 - - 1 - - 1.0601565 - 1 - - 1 - - 0.4240626 - 1 - - 2 - - 103.53090820312501 - 1 - - 2 - - 41.41236328125 - 1 - - 2 - - 16.5649453125 - 1 - - 2 - - 6.6259781250000005 - 1 - - 2 - - 2.65039125 - 1 - - 2 - - 1.0601565 - 1 - - 2 - - 0.4240626 - 1 - - 3 - - 9.722330954532104 - 1 - - 3 - - 3.8889323818128414 - 1 - - 3 - - 1.5555729527251367 - 1 - - 3 - - 0.6222291810900547 - 1 - - 4 - - 2.2825 - 1 - - 4 - - 0.913 - 1 O: - - 0 - - 5149.951934814453 - 1 - - 0 - - 2059.9807739257812 - 1 - - 0 - - 823.9923095703125 - 1 - - 0 - - 329.596923828125 - 1 - - 0 - - 131.83876953125002 - 1 - - 0 - - 52.7355078125 - 1 - - 0 - - 21.094203125 - 1 - - 0 - - 8.43768125 - 1 - - 0 - - 3.3750725000000004 - 1 - - 0 - - 1.3500290000000001 - 1 - - 0 - - 0.5400116 - 1 - - 1 - - 329.596923828125 - 1 - - 1 - - 131.83876953125002 - 1 - - 1 - - 52.7355078125 - 1 - - 1 - - 21.094203125 - 1 - - 1 - - 8.43768125 - 1 - - 1 - - 3.3750725000000004 - 1 - - 1 - - 1.3500290000000001 - 1 - - 1 - - 0.5400116 - 1 - - 2 - - 131.83876953125002 - 1 - - 2 - - 52.7355078125 - 1 - - 2 - - 21.094203125 - 1 - - 2 - - 8.43768125 - 1 - - 2 - - 3.3750725000000004 - 1 - - 2 - - 1.3500290000000001 - 1 - - 2 - - 0.5400116 - 1 - - 3 - - 13.051271594537257 - 1 - - 3 - - 5.220508637814902 - 1 - - 3 - - 2.088203455125961 - 1 - - 3 - - 0.8352813820503844 - 1 - - 4 - - 3.23 - 1 - - 4 - - 1.292 - 1 F: - - 0 - - 6831.195697784424 - 1 - - 0 - - 2732.4782791137695 - 1 - - 0 - - 1092.9913116455077 - 1 - - 0 - - 437.1965246582031 - 1 - - 0 - - 174.87860986328124 - 1 - - 0 - - 69.95144394531249 - 1 - - 0 - - 27.980577578125 - 1 - - 0 - - 11.19223103125 - 1 - - 0 - - 4.4768924125 - 1 - - 0 - - 1.790756965 - 1 - - 0 - - 0.716302786 - 1 - - 1 - - 437.1965246582031 - 1 - - 1 - - 174.87860986328124 - 1 - - 1 - - 69.95144394531249 - 1 - - 1 - - 27.980577578125 - 1 - - 1 - - 11.19223103125 - 1 - - 1 - - 4.4768924125 - 1 - - 1 - - 1.790756965 - 1 - - 1 - - 0.716302786 - 1 - - 2 - - 174.87860986328124 - 1 - - 2 - - 69.95144394531249 - 1 - - 2 - - 27.980577578125 - 1 - - 2 - - 11.19223103125 - 1 - - 2 - - 4.4768924125 - 1 - - 2 - - 1.790756965 - 1 - - 2 - - 0.716302786 - 1 - - 3 - - 17.493929440258473 - 1 - - 3 - - 6.997571776103389 - 1 - - 3 - - 2.799028710441356 - 1 - - 3 - - 1.1196114841765423 - 1 - - 4 - - 4.375 - 1 - - 4 - - 1.75 - 1 irreps_per_atom: - 6x0e+3x1o+1x2e - 11x0e+8x1o+7x2e+3x3o+2x4e - 11x0e+8x1o+7x2e+4x3o+2x4e - 11x0e+8x1o+7x2e+4x3o+2x4e - 11x0e+8x1o+7x2e+4x3o+2x4e integrals: - - 0.2984739472532341 - 0.5934189838751444 - 1.179821869426472 - 2.345694494785236 - 4.663655425831783 - 9.27217162304913 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - - 0.009288556467748859 - 0.018467292678251337 - 0.03671624326646839 - 0.07299838385028162 - 0.14513369480857588 - 0.2885514480976771 - 0.5736913010385687 - 1.14059974766065 - 2.267713981383998 - 4.508616376526206 - 8.963926578727637 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - - 0.007825504714384474 - 0.015558487092946329 - 0.03093302342230045 - 0.06150032020005282 - 0.12227351116225746 - 0.24310136082728637 - 0.4833284909734446 - 0.9609425031258254 - 1.9105236119102724 - 3.7984587629263493 - 7.552007671460073 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - - 0.006528035680193451 - 0.012978889232011891 - 0.02580432674532231 - 0.0513035643402389 - 0.10200055750302264 - 0.20279514425018577 - 0.4031926053956611 - 0.801618192816233 - 1.593758710984729 - 3.168674128909152 - 6.299884459307203 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - - 0.005281561679856289 - 0.0105006785154186 - 0.020877205638763656 - 0.04150757635739787 - 0.08252440124775452 - 0.1640731018034156 - 0.3262063381056821 - 0.6485558805843418 - 1.2894437694961645 - 2.5636422156783687 - 5.096974032901283 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 - 0.0 dataset_statistics: null weigher_key: initial_guess_only activation_function: _target_: hydra.utils.get_class path: torch.nn.GELU hidden_layers: - 768 dropout: 0.0 dimension_wise_rescaling_module: _target_: mldft.ml.models.components.dimension_wise_rescaling.DimensionWiseRescaling coeff_biases: _target_: torch.tensor _args_: - - 0.03103860281407833 - 0.056507498025894165 - 0.09698926657438278 - 0.1465025097131729 - 0.19199922680854797 - 0.2494686096906662 - -1.9143908502883278e-06 - 0.01772500015795231 - 0.00010036021558335051 - -5.684568805008894e-06 - 0.05570684000849724 - -0.0006398939876817167 - -1.934810097736772e-05 - 0.1671372652053833 - 0.003112691454589367 - -2.0319892257703032e-07 - -2.865967644538614e-06 - 0.045855019241571426 - -0.0003146670642308891 - 0.00037021393654868007 - 0.24053390324115753 - 0.4825856387615204 - 0.9591596722602844 - 1.7399619817733765 - 2.661133289337158 - 3.127702236175537 - 2.5441665649414062 - 1.4395334720611572 - 0.8049464821815491 - 0.6582580804824829 - 0.6632109880447388 - -1.7218145558217657e-06 - -9.1724687081296e-05 - -7.349546649493277e-05 - 4.383467512525385e-06 - 0.000781899900175631 - 0.0005752167198807001 - -3.7861013879592065e-07 - 0.0005704328650608659 - 0.0003965602954849601 - 7.575712515972555e-06 - 0.0012324488488957286 - 0.0010018132161349058 - -4.661093498725677e-06 - -0.0015750668244436383 - -0.0010754293762147427 - -1.894033994176425e-05 - -0.005793659016489983 - -0.005009540822356939 - -3.4788459743140265e-05 - 0.006892429664731026 - -0.0028677007649093866 - 0.00026203179731965065 - 0.10905209928750992 - 0.06822062283754349 - 2.566959835803573e-07 - -1.699502490737359e-06 - 7.298059790628031e-05 - 2.2407233700505458e-05 - 9.24913038033992e-05 - -1.5948590998959844e-06 - 4.094941687071696e-06 - -0.0002540440473239869 - 4.8313788283849135e-05 - 6.98403237038292e-05 - -3.4891950235760305e-06 - 3.611775355238933e-06 - -0.0005730239790864289 - 0.00026747718220576644 - 0.0005308976978994906 - -3.3662797704892e-06 - 1.581359902047552e-05 - -0.0005024577840231359 - 0.0011391299776732922 - 0.0016720417188480496 - 1.143970530392835e-05 - 2.6556625016382895e-05 - 0.0007389113306999207 - 0.00358656351454556 - 0.00326223555020988 - 6.524755735881627e-05 - -6.122390186646953e-05 - 0.04530571401119232 - -0.0006257314817048609 - 0.020675720646977425 - 4.411582995089702e-05 - -0.0007741477456875145 - 0.19188380241394043 - -0.029545793309807777 - 0.10273366421461105 - 6.386183940776391e-06 - -1.2112158401578199e-05 - 2.2785341570852324e-05 - 0.016761310398578644 - -0.0010924425441771746 - -0.0032183544244617224 - 0.005651499610394239 - 2.0187569589324994e-06 - -3.387775723240338e-05 - 6.159444455988705e-05 - 0.07085763663053513 - -0.00272803264670074 - -0.01354491151869297 - 0.020210495218634605 - -0.00016433482232969254 - -6.610858690692112e-05 - 0.00022971848375163972 - 0.29846182465553284 - -0.008858069777488708 - -0.06594628840684891 - 0.08638470619916916 - -1.5693613022449426e-05 - 1.0085517715197057e-05 - -8.800765499472618e-06 - 1.2048853022861294e-05 - 0.011592088267207146 - -0.0006620652275159955 - 0.0009699581423774362 - -0.0043932609260082245 - 0.0029771588742733 - -8.45519098220393e-05 - 0.0002643924381118268 - -4.617173544829711e-05 - 0.00013935231254436076 - 0.14752966165542603 - 0.0094221830368042 - 0.01991204544901848 - -0.044696252793073654 - 0.046860042959451675 - 0.3327479660511017 - 0.6610879898071289 - 1.3085792064666748 - 2.345515251159668 - 3.5159411430358887 - 4.001773834228516 - 3.122972249984741 - 1.7422802448272705 - 1.0885469913482666 - 0.9391304850578308 - 0.7997638583183289 - 1.1587598237383645e-05 - 0.0009939888259395957 - 0.0008494143839925528 - 2.54358983511338e-05 - 0.0029827007092535496 - 0.0023129659239202738 - 6.41702936263755e-05 - 0.006282106973230839 - 0.00513770617544651 - 6.106585351517424e-05 - 0.00621678726747632 - 0.005194428376853466 - -2.7097799829789437e-05 - -0.004306721035391092 - -0.0032020837534219027 - -0.00017596168618183583 - -0.021247250959277153 - -0.01830986700952053 - -0.00017340300837531686 - -0.013384338468313217 - -0.019448528066277504 - 0.00012260036601219326 - 0.10060328245162964 - 0.05996416136622429 - 2.520713906051242e-06 - 2.3679488947436766e-07 - 0.00020797402248717844 - 0.00013443703937809914 - 6.908838986419141e-05 - 1.4378994819708169e-05 - 1.7432614185963757e-05 - -0.0008208504877984524 - 0.0013158185174688697 - -0.0010294747771695256 - 4.769055885844864e-05 - 4.442665522219613e-05 - -0.0011999105336144567 - 0.003903056727722287 - -0.0023910559248179197 - 9.393714572070166e-05 - 9.72979178186506e-05 - -0.0013728905469179153 - 0.0084894560277462 - -0.004146745894104242 - 0.00011974934750469401 - 0.00012259303184691817 - 0.002082217950373888 - 0.012008018791675568 - -0.004355390090495348 - 8.000346133485436e-05 - 8.17014224594459e-05 - 0.03328261151909828 - 0.004378670826554298 - 0.011161291971802711 - 0.00018650296260602772 - -0.00011760748020606115 - 0.1468452364206314 - -0.03994036465883255 - 0.09060664474964142 - -1.2490959306887817e-06 - 6.181022399687208e-06 - -5.04201580042718e-06 - 0.0030533354729413986 - -0.0003464081964921206 - -0.0016457607271149755 - 0.0006765770958736539 - 9.00177110452205e-06 - 2.957324068120215e-05 - -2.3903061446617357e-05 - 0.01127654779702425 - -0.000982723431661725 - -0.005751236341893673 - 0.002155859721824527 - 5.815821623400552e-06 - 5.049649553257041e-05 - -4.107242057216354e-05 - 0.036682095378637314 - -0.0029581564012914896 - -0.015717023983597755 - 0.007858015596866608 - 3.2961274882836733e-06 - 1.5425137462443672e-05 - -0.0001525691623101011 - 0.18222273886203766 - -0.013538988307118416 - -0.058592136949300766 - 0.05127575621008873 - 5.1620122576423455e-06 - -4.86384396936046e-06 - 2.9408793125185184e-06 - 1.505158707004739e-05 - 0.005127002485096455 - 0.001663584727793932 - -0.0015833813231438398 - -0.000984153593890369 - 0.002416380448266864 - -1.2115248864574824e-05 - -5.3051273425808176e-05 - -1.1694902468661894e-06 - 0.00010295517859049141 - 0.06688443571329117 - 0.01376248337328434 - 0.0030881459824740887 - -0.01869296468794346 - 0.027412407100200653 - 0.4247983694076538 - 0.8358349800109863 - 1.65654718875885 - 2.955622673034668 - 4.398189067840576 - 4.943800449371338 - 3.8018908500671387 - 2.1515116691589355 - 1.486415147781372 - 1.33389151096344 - 1.0127042531967163 - 2.0839412172790617e-05 - 0.0029781379271298647 - 0.0009520580642856658 - 3.6363533581607044e-05 - 0.005242092069238424 - 0.0018955660052597523 - 0.00010175669740419835 - 0.014610933139920235 - 0.00492533715441823 - 8.031635661609471e-05 - 0.011751442216336727 - 0.0042467438615858555 - -5.0072092562913895e-05 - -0.008056605234742165 - -0.003011122113093734 - -0.0002631857350934297 - -0.04391898959875107 - -0.015703627839684486 - -0.00025421794271096587 - -0.050021570175886154 - -0.02062617801129818 - -7.710463978582993e-05 - 0.07723647356033325 - 0.017253579571843147 - 4.508709707806702e-07 - 3.4332795166847063e-06 - 0.00016093600424937904 - 0.00030642416095361114 - 9.16314238565974e-05 - -2.2725937014911324e-05 - 2.3505106582888402e-05 - -0.004891917575150728 - 0.0009501400636509061 - -0.0008804490207694471 - -5.1721613999689e-05 - 7.156755600590259e-05 - -0.010969750583171844 - 0.0036525570321828127 - -0.0017280328320339322 - -0.00011248763621551916 - 0.00013519923959393054 - -0.023961247876286507 - 0.0067930445075035095 - -0.003512960858643055 - -0.0001292864471906796 - 0.00016531745495740324 - -0.02777027152478695 - 0.009355885908007622 - -0.004042834043502808 - -8.01675341790542e-05 - 9.899174619931728e-05 - -0.003166386391967535 - 0.006277675740420818 - -0.00016210766625590622 - 4.2314066377002746e-05 - -2.2369857106241398e-05 - 0.11280916631221771 - -0.009955387562513351 - 0.034339532256126404 - 2.2637273104919586e-06 - -6.470789230661467e-06 - -7.6027449722460005e-06 - 0.0019320386927574873 - -0.0003252014284953475 - -0.0009444775641895831 - 0.00016102846711874008 - 5.5384680308634415e-06 - -2.2142914531286806e-05 - -1.7568510884302668e-05 - 0.00674406299367547 - -0.000649534456897527 - -0.0017639496363699436 - 0.0003058918518945575 - 7.243310847115936e-06 - -3.233244569855742e-05 - -3.2771920814411715e-05 - 0.018551325425505638 - -0.0016775738913565874 - -0.005718978121876717 - 0.0020559472031891346 - 3.231932350900024e-05 - -9.986646182369441e-05 - -9.485340706305578e-05 - 0.09152542799711227 - -0.0061631337739527225 - -0.013732267543673515 - 0.011836277320981026 - -3.389050789337489e-06 - 1.346632757304178e-06 - -3.698639375215862e-06 - 1.0682046195142902e-05 - 0.004218661691993475 - 0.0005312991561368108 - -0.0014877956127747893 - -0.0003254954353906214 - 0.0006899927975609899 - -0.00011439318041084334 - -1.0030442354036495e-05 - -3.242392267566174e-05 - 0.00012031304504489526 - 0.02801508828997612 - 0.00155678391456604 - -0.003324722871184349 - 0.0004786031786352396 - 0.0051899380050599575 - 0.49665483832359314 - 0.9715723991394043 - 1.9394150972366333 - 3.481274366378784 - 5.234930992126465 - 5.970918655395508 - 4.679432392120361 - 2.727830171585083 - 1.995240569114685 - 1.8550411462783813 - 1.368397831916809 - 5.124244580656523e-06 - 0.005933205131441355 - 5.0900787755381316e-05 - 7.656089110241737e-06 - 0.00328528112731874 - -0.00013531964214053005 - 2.5608407668187283e-05 - 0.021857094019651413 - -9.585822908775299e-07 - 2.3241766029968858e-05 - 0.01215351838618517 - -0.00020754603610839695 - -8.630119737063069e-06 - -0.005695312283933163 - 0.00018005986930802464 - -7.03612677170895e-05 - -0.05601556971669197 - 0.00014339709014166147 - -5.584833706961945e-05 - -0.07071496546268463 - -0.0008035082137212157 - 1.0692378054955043e-05 - 0.02211606875061989 - 0.0010694582015275955 - -1.5509991513340537e-08 - -2.6365530629846035e-06 - 3.675806874525733e-05 - -4.9830832722363994e-05 - 0.0002598437713459134 - -7.419898793159518e-06 - -3.757292688533198e-06 - -0.011091205291450024 - 0.00017367287364322692 - 0.0002837655192706734 - -1.667909418756608e-05 - -2.23593415284995e-05 - -0.025723250582814217 - 0.0001813928538467735 - 0.001887027989141643 - -3.8564143324038014e-05 - -4.608474046108313e-05 - -0.05817333236336708 - 0.0006798807298764586 - 0.0030459153931587934 - -4.6017757995286956e-05 - -8.00355410319753e-05 - -0.06939008086919785 - 0.0006698123761452734 - 0.004483926109969616 - -2.8152710001450032e-05 - -5.4652529797749594e-05 - -0.04568256810307503 - -0.00031516849412582815 - 0.0027625379152595997 - -1.2590780897880904e-05 - 2.303934024894261e-06 - 0.058037903159856796 - 0.0013531157746911049 - 0.006347421556711197 - -8.077588063315488e-06 - -1.7827462670538807e-06 - -3.7298714232747443e-06 - 0.0006581700872629881 - 0.0001270937209483236 - -0.0005201153689995408 - 6.972970004426315e-05 - -2.0912677427986637e-05 - -4.3664019244715746e-07 - -1.0894374099734705e-05 - 0.004348567221313715 - -0.00012594903819262981 - 0.000609725306276232 - -0.00020886954735033214 - -2.253802085760981e-05 - 8.282582712126896e-06 - -1.2943123692821246e-05 - 0.010783483274281025 - 2.3569107725052163e-05 - -0.001677695312537253 - -0.0004643850843422115 - -5.317971044860315e-06 - -6.999099241511431e-06 - -7.108562840585364e-06 - 0.03316537290811539 - -0.0004151721950620413 - 0.003904608776792884 - 0.0018603496719151735 - 3.176544169036788e-06 - -7.145518452489341e-07 - -4.223164467020979e-07 - 9.269503919995259e-08 - 0.002069107722491026 - 2.2779406208428554e-05 - -0.0007844334468245506 - -0.0006264542462304235 - 0.00026876453193835914 - -6.4937044044199865e-06 - -2.387136419201852e-06 - -6.3701122599013615e-06 - -3.079527004956617e-06 - 0.007991724647581577 - -0.00016260256234090775 - 0.001296261209063232 - 0.002371877431869507 - -0.0008258034358732402 coeff_stds: _target_: torch.tensor _args_: - - 0.0040693809278309345 - 0.007070899475365877 - 0.01137907337397337 - 0.01277986541390419 - 0.012530011124908924 - 0.023506691679358482 - 0.0023168292827904224 - 0.0031474949792027473 - 0.0023635670077055693 - 0.00527994055300951 - 0.010461142286658287 - 0.005499292630702257 - 0.005125236231833696 - 0.038407083600759506 - 0.005708732176572084 - 0.0006543766940012574 - 0.002273727208375931 - 0.01693280041217804 - 0.0023902361281216145 - 0.001182663720101118 - 0.0015088330255821347 - 0.0028537833131849766 - 0.005703805014491081 - 0.009934762492775917 - 0.014665457420051098 - 0.015290849842131138 - 0.009038311429321766 - 0.005948923993855715 - 0.018558291718363762 - 0.025350958108901978 - 0.05231262370944023 - 0.000466087949462235 - 0.0006566977244801819 - 0.0005595165421254933 - 0.0011465161805972457 - 0.0017642959719523787 - 0.0014058263041079044 - 0.0027294843457639217 - 0.003940934780985117 - 0.003262630198150873 - 0.0037450275849550962 - 0.005710128229111433 - 0.004545832052826881 - 0.003514308715239167 - 0.004401110112667084 - 0.004065409302711487 - 0.011368810199201107 - 0.013743747025728226 - 0.011778918094933033 - 0.013068867847323418 - 0.03264493867754936 - 0.015037553384900093 - 0.042192861437797546 - 0.06056971848011017 - 0.05512404069304466 - 0.00020471308380365372 - 0.00021029097842983902 - 0.00038438764750026166 - 0.0002557006955612451 - 0.0003616171015892178 - 0.0005606229533441365 - 0.0005259737372398376 - 0.0009164682123810053 - 0.0006414809031412005 - 0.0007146992138586938 - 0.0023170632775872946 - 0.0022169952280819416 - 0.0036574171390384436 - 0.002375607844442129 - 0.0031067775562405586 - 0.005455281585454941 - 0.005182745400816202 - 0.009684897027909756 - 0.005600849166512489 - 0.007724610157310963 - 0.010656289756298065 - 0.010178732685744762 - 0.023761356249451637 - 0.011084651574492455 - 0.0167133416980505 - 0.011795352213084698 - 0.010236942209303379 - 0.06331861764192581 - 0.017600081861019135 - 0.0332951620221138 - 0.03890098258852959 - 0.03965897113084793 - 0.114162378013134 - 0.08278615772724152 - 0.0970710888504982 - 0.005624580197036266 - 0.0038276533596217632 - 0.0035589924082159996 - 0.006157059222459793 - 0.0047300271689891815 - 0.010553870350122452 - 0.012599209323525429 - 0.013638902455568314 - 0.008703215979039669 - 0.007774366997182369 - 0.030465951189398766 - 0.012758989818394184 - 0.03362496197223663 - 0.03245943412184715 - 0.037096910178661346 - 0.030029047280550003 - 0.02217327058315277 - 0.1266522854566574 - 0.046456318348646164 - 0.1290808767080307 - 0.09169339388608932 - 0.002680014120414853 - 0.0042062061838805676 - 0.0024930881336331367 - 0.002911338349804282 - 0.01055198721587658 - 0.00526702543720603 - 0.004676923621445894 - 0.009732795879244804 - 0.004547700751572847 - 0.016918271780014038 - 0.02473418228328228 - 0.011976297944784164 - 0.015830185264348984 - 0.08268296718597412 - 0.041494984179735184 - 0.04975039139389992 - 0.0663871243596077 - 0.042143963277339935 - 0.0015600328333675861 - 0.002489773789420724 - 0.0055259172804653645 - 0.009275047108530998 - 0.014475212432444096 - 0.015190491452813148 - 0.008556616492569447 - 0.011723502539098263 - 0.03201407566666603 - 0.03934187814593315 - 0.03006501868367195 - 0.0011736834421753883 - 0.0010500538628548384 - 0.0013423524796962738 - 0.0026603734586387873 - 0.0026738042943179607 - 0.003297274000942707 - 0.00660001952201128 - 0.006171555258333683 - 0.007764409761875868 - 0.006646712776273489 - 0.006570872850716114 - 0.008084244094789028 - 0.005427416879683733 - 0.005883222445845604 - 0.006189815700054169 - 0.023691894486546516 - 0.020675139501690865 - 0.026087014004588127 - 0.024123607203364372 - 0.022568875923752785 - 0.026109660044312477 - 0.021017001941800117 - 0.050873879343271255 - 0.048304155468940735 - 0.0002985316386912018 - 0.0002792779996525496 - 0.000512008904479444 - 0.0003042514726985246 - 0.00041326507925987244 - 0.0019421775359660387 - 0.001833330257795751 - 0.0020449641160666943 - 0.0023995309602469206 - 0.0026631029322743416 - 0.0060527692548930645 - 0.005602588411420584 - 0.0073066577315330505 - 0.00682961568236351 - 0.00826600193977356 - 0.013337577693164349 - 0.012382658198475838 - 0.01681913062930107 - 0.015008683316409588 - 0.0182234775274992 - 0.019872363656759262 - 0.01847037672996521 - 0.02907734550535679 - 0.02167692594230175 - 0.026879800483584404 - 0.014582877047359943 - 0.013220747001469135 - 0.04062286764383316 - 0.01561013888567686 - 0.024797389283776283 - 0.0201204102486372 - 0.02330906130373478 - 0.060556408017873764 - 0.06331215798854828 - 0.07316503673791885 - 0.0013182791881263256 - 0.0012478707358241081 - 0.001120777684263885 - 0.0014340868219733238 - 0.001327413017861545 - 0.0019122172379866242 - 0.0015429632039740682 - 0.004998346325010061 - 0.004777070600539446 - 0.004107335582375526 - 0.00506878225132823 - 0.0048750536516308784 - 0.007267574779689312 - 0.00597520312294364 - 0.008821265771985054 - 0.008359850384294987 - 0.006680611986666918 - 0.01154446229338646 - 0.009974448010325432 - 0.0168162751942873 - 0.012131743133068085 - 0.021295562386512756 - 0.017543302848935127 - 0.011400659568607807 - 0.05674570053815842 - 0.036147307604551315 - 0.06692977249622345 - 0.0513698011636734 - 0.002266624243929982 - 0.002407547552138567 - 0.0019348851637914777 - 0.0026953285560011864 - 0.003129932563751936 - 0.003950085025280714 - 0.0030477026011794806 - 0.0029827223625034094 - 0.0025337080005556345 - 0.009499595500528812 - 0.013624537736177444 - 0.004481509793549776 - 0.011354640126228333 - 0.0334206223487854 - 0.02688806690275669 - 0.021235516294836998 - 0.030354008078575134 - 0.022847827523946762 - 0.0013865011278539896 - 0.002160248113796115 - 0.004686269909143448 - 0.007844244129955769 - 0.01261665765196085 - 0.01371514331549406 - 0.008975312113761902 - 0.01603677310049534 - 0.044053345918655396 - 0.05118418484926224 - 0.025088107213377953 - 0.0012337079970166087 - 0.0011007118737325072 - 0.0021842382848262787 - 0.002454933477565646 - 0.002360195154324174 - 0.0042234258726239204 - 0.006451103836297989 - 0.0057975961826741695 - 0.011183259077370167 - 0.005791534669697285 - 0.005611103493720293 - 0.009676112793385983 - 0.007038702256977558 - 0.006960957311093807 - 0.008611723780632019 - 0.02615337073802948 - 0.022798098623752594 - 0.03651754930615425 - 0.024260299280285835 - 0.02092990092933178 - 0.03815513476729393 - 0.008974813856184483 - 0.03940315917134285 - 0.021351700648665428 - 0.0004273465892765671 - 0.00039695316809229553 - 0.000764340627938509 - 0.0005148088675923645 - 0.0007200188119895756 - 0.003182870801538229 - 0.002288117539137602 - 0.002258369466289878 - 0.0032789946999400854 - 0.006033684592694044 - 0.009306501597166061 - 0.007224477827548981 - 0.007667756639420986 - 0.009823043830692768 - 0.01748563162982464 - 0.020336875692009926 - 0.015781700611114502 - 0.01685020886361599 - 0.020540151745080948 - 0.03729408234357834 - 0.02851325273513794 - 0.023184623569250107 - 0.02698931097984314 - 0.028234828263521194 - 0.049738239496946335 - 0.01958712562918663 - 0.015927935019135475 - 0.0292536448687315 - 0.01980930007994175 - 0.033728279173374176 - 0.005995830055326223 - 0.004885439295321703 - 0.047416262328624725 - 0.03332779183983803 - 0.029424186795949936 - 0.0016215158393606544 - 0.0015645148232579231 - 0.001544916070997715 - 0.0016332962550222874 - 0.001767837326042354 - 0.0017211558297276497 - 0.0017596122343093157 - 0.00554424524307251 - 0.0054488531313836575 - 0.00516334967687726 - 0.0053470260463654995 - 0.005465748719871044 - 0.005803825333714485 - 0.006165970582515001 - 0.007291779853403568 - 0.007439234293997288 - 0.007201784756034613 - 0.00813661515712738 - 0.00840811152011156 - 0.00875678937882185 - 0.008996321819722652 - 0.00924630742520094 - 0.009135215543210506 - 0.006233283318579197 - 0.021740751340985298 - 0.015233193524181843 - 0.022662373259663582 - 0.02731139026582241 - 0.0021192708518356085 - 0.0020451494492590427 - 0.002128569409251213 - 0.002217167755588889 - 0.002415686147287488 - 0.002680273726582527 - 0.0023205105680972338 - 0.0021617307793349028 - 0.0022366405464708805 - 0.00566822336986661 - 0.0047250972129404545 - 0.002908466849476099 - 0.0059843058697879314 - 0.010089816525578499 - 0.011692949570715427 - 0.005074063781648874 - 0.011554885655641556 - 0.009484687820076942 - 0.00228850357234478 - 0.0030832027550786734 - 0.004865145776420832 - 0.008428162895143032 - 0.01358555443584919 - 0.015452316030859947 - 0.01076657883822918 - 0.018738584592938423 - 0.050758324563503265 - 0.05655163526535034 - 0.023529047146439552 - 0.0008801980293355882 - 0.0009105091448873281 - 0.0008725878433324397 - 0.0018435578094795346 - 0.002066690009087324 - 0.001819841330870986 - 0.004793864209204912 - 0.004973284900188446 - 0.004799824673682451 - 0.004712817259132862 - 0.0052743712440133095 - 0.004719927441328764 - 0.007384711876511574 - 0.007693168707191944 - 0.007394455373287201 - 0.02577587403357029 - 0.025104552507400513 - 0.025719638913869858 - 0.022876957431435585 - 0.02256302535533905 - 0.022679856047034264 - 0.008018489927053452 - 0.012399110943078995 - 0.008010991849005222 - 0.00046452743117697537 - 0.0005341169890016317 - 0.000650701520498842 - 0.0005073897773399949 - 0.0005549850175157189 - 0.0023742117919027805 - 0.0026792671997100115 - 0.00252111186273396 - 0.0026623005978763103 - 0.0024104854092001915 - 0.007483768742531538 - 0.008535489439964294 - 0.007944519631564617 - 0.008481909520924091 - 0.007799264509230852 - 0.01635938324034214 - 0.018676016479730606 - 0.017384758219122887 - 0.018561216071248055 - 0.01676095463335514 - 0.023606866598129272 - 0.027326596900820732 - 0.025773540139198303 - 0.027108505368232727 - 0.024189691990613937 - 0.014935591258108616 - 0.018222976475954056 - 0.017642628401517868 - 0.0180829931050539 - 0.015235534869134426 - 0.004948943387717009 - 0.005483866203576326 - 0.007666099350899458 - 0.005310691427439451 - 0.004845622461289167 - 0.002200308023020625 - 0.0020403575617820024 - 0.00199510739184916 - 0.0019509578123688698 - 0.001984350150451064 - 0.0020701754838228226 - 0.002203431213274598 - 0.007170391269028187 - 0.006744305603206158 - 0.006493368651717901 - 0.006427017971873283 - 0.006517360918223858 - 0.006738974247127771 - 0.0071796211414039135 - 0.008807690814137459 - 0.008514126762747765 - 0.00848376750946045 - 0.0084232147783041 - 0.008486813865602016 - 0.008585977368056774 - 0.008806256577372551 - 0.004634648561477661 - 0.0066159870475530624 - 0.005375910550355911 - 0.008462311699986458 - 0.005375769454985857 - 0.005194283556193113 - 0.0050979857333004475 - 0.0026660128496587276 - 0.00251379725523293 - 0.002498379210010171 - 0.002462774282321334 - 0.0025056488811969757 - 0.0024877127725631 - 0.0025183071848005056 - 0.0026008200366050005 - 0.0026724713388830423 - 0.0020199636928737164 - 0.0018542809411883354 - 0.002849409356713295 - 0.0024532643146812916 - 0.0035827404353767633 - 0.0024696961045265198 - 0.002245095791295171 - 0.003166239010170102 - 0.0018729709554463625 max_grads: _target_: torch.tensor _args_: - - 0.495348185300827 - 0.47837767004966736 - 0.530979573726654 - 0.4272181987762451 - 0.6835877299308777 - 1.726781964302063 - 0.49648943543434143 - 0.4858189821243286 - 0.5101729035377502 - 0.41786935925483704 - 0.4696265757083893 - 0.44284936785697937 - 0.4274556040763855 - 0.5175212621688843 - 0.4847671091556549 - 0.5176042318344116 - 0.5174259543418884 - 0.49457329511642456 - 0.5168370008468628 - 0.4814673662185669 - 0.5211701393127441 - 0.5239337086677551 - 0.5300083160400391 - 0.49702954292297363 - 0.5097934603691101 - 0.5039413571357727 - 0.5654395222663879 - 0.6544397473335266 - 0.7059453129768372 - 1.3489776849746704 - 2.9475834369659424 - 0.5751177072525024 - 0.49601152539253235 - 0.5242568850517273 - 0.5804210305213928 - 0.4958759844303131 - 0.5775285363197327 - 0.5289422273635864 - 0.5511985421180725 - 0.5260569453239441 - 0.5089099407196045 - 0.5130465030670166 - 0.5269284248352051 - 0.5376597046852112 - 0.4822359085083008 - 0.4926537275314331 - 0.45333361625671387 - 0.5544183254241943 - 0.46693533658981323 - 0.8706144690513611 - 0.8459336757659912 - 0.7984119057655334 - 1.7109860181808472 - 2.9906857013702393 - 2.2271437644958496 - 0.5342743396759033 - 0.5247951149940491 - 0.49833348393440247 - 0.558193564414978 - 0.5070802569389343 - 0.519558846950531 - 0.5100416541099548 - 0.5250176191329956 - 0.5159643888473511 - 0.5054792761802673 - 0.5540310740470886 - 0.5216999053955078 - 0.5039717555046082 - 0.48728805780410767 - 0.5311381220817566 - 0.5045453310012817 - 0.5111523270606995 - 0.47183236479759216 - 0.5133634209632874 - 0.5224658250808716 - 0.45709532499313354 - 0.43972742557525635 - 0.5302238464355469 - 0.4475717544555664 - 0.4625445008277893 - 0.4970584213733673 - 0.4763544201850891 - 0.8088161945343018 - 0.5511608123779297 - 0.5066061019897461 - 1.7949687242507935 - 1.9047505855560303 - 3.513746976852417 - 2.494385004043579 - 2.4313979148864746 - 0.48647642135620117 - 0.5077137351036072 - 0.515125036239624 - 0.4921112060546875 - 0.487284779548645 - 0.529685914516449 - 0.4917101562023163 - 0.4996788203716278 - 0.5423875451087952 - 0.45436492562294006 - 0.6932470798492432 - 0.5233697295188904 - 0.4858796298503876 - 0.5031149387359619 - 1.2708287239074707 - 1.3434956073760986 - 1.1939992904663086 - 2.0425848960876465 - 1.6461526155471802 - 2.1377995014190674 - 2.3885579109191895 - 0.4939650297164917 - 0.5009509921073914 - 0.49852079153060913 - 0.4695606827735901 - 0.6844411492347717 - 0.5383109450340271 - 0.5159904360771179 - 0.5122721791267395 - 0.4848754107952118 - 0.9735538363456726 - 0.9875131249427795 - 0.8143723607063293 - 0.9404706954956055 - 2.5513570308685303 - 1.311454176902771 - 1.4762253761291504 - 2.021785259246826 - 1.1401382684707642 - 0.47702184319496155 - 0.4591992199420929 - 0.5112724900245667 - 0.4851806163787842 - 0.45349860191345215 - 0.49839118123054504 - 0.43546420335769653 - 0.49375593662261963 - 0.47018319368362427 - 0.7785418629646301 - 1.6069872379302979 - 0.5097015500068665 - 0.4670695662498474 - 0.5418779253959656 - 0.4530560076236725 - 0.4936807155609131 - 0.4939222037792206 - 0.5407328605651855 - 0.4540935754776001 - 0.4658045470714569 - 0.558964729309082 - 0.47467052936553955 - 0.4680255353450775 - 0.5019962787628174 - 0.47566404938697815 - 0.46104955673217773 - 0.4129869043827057 - 0.421010285615921 - 0.45928364992141724 - 0.422853022813797 - 0.8234541416168213 - 0.6441047787666321 - 1.1741447448730469 - 2.6287384033203125 - 1.7503050565719604 - 0.5195732116699219 - 0.472124844789505 - 0.49635615944862366 - 0.5222528576850891 - 0.4522936940193176 - 0.4539105296134949 - 0.5122326016426086 - 0.48166969418525696 - 0.48206618428230286 - 0.48211726546287537 - 0.45053231716156006 - 0.46299540996551514 - 0.4544157385826111 - 0.4681989252567291 - 0.46376869082450867 - 0.42704567313194275 - 0.4145388603210449 - 0.46189558506011963 - 0.4528341591358185 - 0.4639158844947815 - 0.4236907660961151 - 0.41418975591659546 - 0.4628233015537262 - 0.3960157334804535 - 0.431122362613678 - 0.44771552085876465 - 0.47104349732398987 - 0.6434532999992371 - 0.46320509910583496 - 0.5062203407287598 - 1.3587017059326172 - 1.4971058368682861 - 2.8763587474823 - 2.0473999977111816 - 1.8908392190933228 - 0.49135473370552063 - 0.5407789349555969 - 0.4446675181388855 - 0.457135409116745 - 0.4769204556941986 - 0.4949236810207367 - 0.451027512550354 - 0.45287078619003296 - 0.5058144927024841 - 0.5009124875068665 - 0.45846784114837646 - 0.4461948573589325 - 0.47314560413360596 - 0.45983365178108215 - 0.5273116230964661 - 0.42510655522346497 - 0.4393020570278168 - 0.5748562812805176 - 0.5286831259727478 - 0.4444836378097534 - 0.4433470070362091 - 0.7873128652572632 - 0.8107845783233643 - 0.6822120547294617 - 1.5064151287078857 - 1.153766393661499 - 1.3831015825271606 - 1.0850213766098022 - 0.4367656707763672 - 0.4591241180896759 - 0.4657614529132843 - 0.4915050268173218 - 0.47624140977859497 - 0.46545687317848206 - 0.44871947169303894 - 0.47007399797439575 - 0.4518079161643982 - 0.5389312505722046 - 0.6550564169883728 - 0.5164299607276917 - 0.5225310325622559 - 1.645403504371643 - 1.0603811740875244 - 0.8726746439933777 - 0.7759029865264893 - 0.7023429870605469 - 0.456374853849411 - 0.4617118835449219 - 0.4744214713573456 - 0.4860820174217224 - 0.465992271900177 - 0.48839297890663147 - 0.4809306859970093 - 0.5240326523780823 - 0.4861067533493042 - 0.5045381188392639 - 1.2351008653640747 - 0.5451679229736328 - 0.47090330719947815 - 0.4775225520133972 - 0.45890647172927856 - 0.47866979241371155 - 0.45963791012763977 - 0.4935738444328308 - 0.4809516668319702 - 0.4581109285354614 - 0.4787910580635071 - 0.515018105506897 - 0.46350887417793274 - 0.5008794069290161 - 0.47446897625923157 - 0.4519111216068268 - 0.4527662992477417 - 0.4511919617652893 - 0.4272337257862091 - 0.44085314869880676 - 0.6498629450798035 - 0.5693506598472595 - 1.1029435396194458 - 2.1299829483032227 - 1.5221105813980103 - 0.4799201786518097 - 0.48421743512153625 - 0.5231773853302002 - 0.43950414657592773 - 0.48792773485183716 - 0.4766584038734436 - 0.4529820680618286 - 0.43796828389167786 - 0.49970653653144836 - 0.4450855851173401 - 0.49536463618278503 - 0.49980294704437256 - 0.4517991244792938 - 0.4822601079940796 - 0.4710751473903656 - 0.4273846745491028 - 0.4836477041244507 - 0.47035226225852966 - 0.42988795042037964 - 0.4457499086856842 - 0.385148286819458 - 0.4730374217033386 - 0.4448279142379761 - 0.4258350133895874 - 0.4164797365665436 - 0.4453098773956299 - 0.377960205078125 - 0.5257291197776794 - 0.46896129846572876 - 0.4274885654449463 - 1.116847038269043 - 1.1448261737823486 - 1.3679341077804565 - 1.6758837699890137 - 1.1740304231643677 - 0.5149412155151367 - 0.4792551100254059 - 0.4767754077911377 - 0.4909512996673584 - 0.5031960606575012 - 0.5356369018554688 - 0.5283843874931335 - 0.46050721406936646 - 0.48018112778663635 - 0.4509276747703552 - 0.45937585830688477 - 0.4505830705165863 - 0.4753585159778595 - 0.44478556513786316 - 0.4190828800201416 - 0.4562726616859436 - 0.4616211950778961 - 0.5138338208198547 - 0.44569483399391174 - 0.4481743276119232 - 0.4700300991535187 - 0.5633427500724792 - 0.5682277083396912 - 0.5988450050354004 - 0.9031635522842407 - 0.6948246359825134 - 0.6601651906967163 - 0.6520135998725891 - 0.5231677293777466 - 0.47425588965415955 - 0.49672943353652954 - 0.44683611392974854 - 0.4756414294242859 - 0.47602325677871704 - 0.5062641501426697 - 0.4853959083557129 - 0.4541887640953064 - 0.5393792986869812 - 0.508938193321228 - 0.475329726934433 - 0.5220553874969482 - 0.5862032175064087 - 0.5572762489318848 - 0.48070040345191956 - 0.5760467648506165 - 0.5752245783805847 - 0.3903889060020447 - 0.3624991178512573 - 0.3549860715866089 - 0.3985974192619324 - 0.4039159417152405 - 0.3783268630504608 - 0.3868728280067444 - 0.41552403569221497 - 0.3146127760410309 - 0.40050336718559265 - 0.7687555551528931 - 0.398753821849823 - 0.38281017541885376 - 0.3973550498485565 - 0.421299546957016 - 0.402860164642334 - 0.3910081088542938 - 0.35714516043663025 - 0.4009975492954254 - 0.36786967515945435 - 0.42449235916137695 - 0.36045557260513306 - 0.3962079882621765 - 0.41431382298469543 - 0.39317449927330017 - 0.4254125654697418 - 0.4114513695240021 - 0.3794126510620117 - 0.34617164731025696 - 0.4023977518081665 - 0.4734818637371063 - 0.3518870174884796 - 0.3830028176307678 - 0.8527188897132874 - 0.3543144464492798 - 0.40551093220710754 - 0.4189751148223877 - 0.414021372795105 - 0.39928126335144043 - 0.37646254897117615 - 0.3868754506111145 - 0.40770581364631653 - 0.39792323112487793 - 0.4314292371273041 - 0.40034160017967224 - 0.37948963046073914 - 0.4014139473438263 - 0.39448082447052 - 0.40042904019355774 - 0.41104644536972046 - 0.3456032872200012 - 0.3695291578769684 - 0.35317373275756836 - 0.37977612018585205 - 0.39557817578315735 - 0.3413637578487396 - 0.4009810984134674 - 0.3789427578449249 - 0.34682497382164 - 0.3455098569393158 - 0.32507696747779846 - 0.321414589881897 - 0.3163726329803467 - 0.3329634666442871 - 0.3795819878578186 - 0.3790798485279083 - 0.4197559654712677 - 0.5540925860404968 - 0.4537215232849121 - 0.38984882831573486 - 0.410674124956131 - 0.43610909581184387 - 0.3783130347728729 - 0.4112596809864044 - 0.4699537754058838 - 0.41221722960472107 - 0.3968782126903534 - 0.42907750606536865 - 0.3969227373600006 - 0.40122532844543457 - 0.3800829350948334 - 0.4213811457157135 - 0.38598334789276123 - 0.373296856880188 - 0.392562597990036 - 0.3832651674747467 - 0.3722297251224518 - 0.38823944330215454 - 0.3571901321411133 - 0.38869696855545044 - 0.3849821388721466 - 0.38989683985710144 - 0.38795700669288635 - 0.3625444173812866 - 0.36497557163238525 - 0.3658539354801178 - 0.3528258204460144 - 0.3605477809906006 - 0.3636546730995178 - 0.3951365053653717 - 0.43094146251678467 - 0.4330883324146271 - 0.3459717631340027 - 0.39507800340652466 - 0.4298619329929352 - 0.3869432210922241 - 0.3523174822330475 - 0.4273185729980469 - 0.4179883301258087 - 0.4229094386100769 - 0.3612702488899231 - 0.3713395595550537 - 0.36794447898864746 - 0.3678756356239319 - 0.40634647011756897 - 0.3863389492034912 s_coeff: 50 s_grad: 0.05 epsilon: 1.0e-08