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"family_name": "aimnet2-pd",
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"library_name": "aimnet",
"tags": [
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"molecular-dynamics",
"force-field",
"aimnet2"
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"model_yaml": "class: aimnet.models.aimnet2.AIMNet2\nkwargs:\n nfeature: 16\n d2features: true\n ncomb_v: 12\n hidden:\n - - 512\n - 380\n - - 512\n - 380\n - - 512\n - 380\n - 380\n aim_size: 256\n aev:\n rc_s: 5.0\n nshifts_s: 16\n outputs:\n energy_mlp:\n class: aimnet.modules.Output\n kwargs:\n n_in: 256\n n_out: 1\n key_in: aim\n key_out: energy\n mlp:\n activation_fn: torch.nn.GELU\n last_linear: true\n hidden:\n - 128\n - 128\n atomic_shift:\n class: aimnet.modules.AtomicShift\n kwargs:\n key_in: energy\n key_out: energy\n atomic_sum:\n class: aimnet.modules.AtomicSum\n kwargs:\n key_in: energy\n key_out: energy\n",
"format_version": 2,
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} |