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Browse files- config.json +2 -0
config.json
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@@ -35,6 +35,8 @@
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"force-field",
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"aimnet2"
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],
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"d3_params": {
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"s8": 1.5,
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"a1": 0.37,
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"force-field",
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"aimnet2"
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],
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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 srcoulomb:\n class: aimnet.modules.SRCoulomb\n kwargs:\n rc: 4.599999904632568\n key_in: charges\n key_out: energy\n envelope: exp\n",
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"format_version": 2,
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"d3_params": {
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"s8": 1.5,
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"a1": 0.37,
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