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config.json

@@ -35,11 +35,15 @@
     "force-field",
     "aimnet2"
   ],
+  "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,
   "d3_params": {
     "s8": 1.5,
     "a1": 0.37,
     "a2": 4.1,
     "s6": 1.0
   },
+  "coulomb_sr_rc": null,
+  "coulomb_sr_envelope": null,
   "has_embedded_lr": false
 }