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source ~/.bashrc
conda activate mace-scf
python /home/jhm/software/mace-tools/scripts/will_train.py \
--name="mace_pol_spice_v1" \
--train_file="../SPICE_2_dipeptides_all_configs_test.xyz" \
--test_file "../SPICE_2_dipeptides_all_configs_test.xyz" \
--E0s="{35: -70045.28385080204, 6: -1030.5671648271828, 17: -12522.649269035726, 9: -2715.318528602957, 1: -13.571964772646918, 53: -8102.524593409054, 7: -1486.3750255780376, 8: -2043.933693071156, 15: -9287.407133426237, 16: -10834.4844708122}"\
--config_type_weights='{"Default":1.0}' \
--model="Polarizable" \
--hidden_irreps='64x0e + 64x1o' \
--loss="energy_forces_atomic_multipoles" \
--num_interactions=2 \
--r_max=5.0 \
--energy_weight=40\
--eval_interval=2 \
--batch_size=32 \
--valid_batch_size=32 \
--max_num_epochs=600\
--error_table="DensityEnergyRMSE" \
--swa\
--start_swa=400\
--device="cuda"\
--kspace_cutoff_factor=1.0 \
--field_dependence_type="biased_local_linear" \
--energy_key="energy" \
--forces_key="forces" \
--atomic_multipoles_weight=10 \
--swa_atomic_multipoles_weight=1000 \
--atomic_multipoles_max_l=0 \
--atomic_multipoles_smearing_width=1.5 \
--keep_checkpoints \
--atomic_multipoles_key="mbis_multipoles" \
--default_dtype="float64" \
--restart_latest \
--scf_training_options='{"num_scf_steps":0, "constant_charge":True, "mixing_parameter": 1.0, "use_autograd_forces": False}'
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