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* Changes for v0.0.3 * Reformatting MODELS.md * GemNet scaling factors * Env update * Correct pytorch version in readme * Update OCPCalc docs * gemnet scaling factors file * remove unused var * remove redundant lines in collate fn * Updates gitignore Co-authored-by: Muhammed Shuaibi <mshuaibi@andrew.cmu.edu>
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,55 @@ | ||
| includes: | ||
| - configs/s2ef/200k/base.yml | ||
|
|
||
| model: | ||
| name: gemnet_t | ||
| num_spherical: 7 | ||
| num_radial: 128 | ||
| num_blocks: 3 | ||
| emb_size_atom: 512 | ||
| emb_size_edge: 512 | ||
| emb_size_trip: 64 | ||
| emb_size_rbf: 16 | ||
| emb_size_cbf: 16 | ||
| emb_size_bil_trip: 64 | ||
| num_before_skip: 1 | ||
| num_after_skip: 2 | ||
| num_concat: 1 | ||
| num_atom: 3 | ||
| cutoff: 6.0 | ||
| max_neighbors: 50 | ||
| rbf: | ||
| name: gaussian | ||
| envelope: | ||
| name: polynomial | ||
| exponent: 5 | ||
| cbf: | ||
| name: spherical_harmonics | ||
| extensive: True | ||
| otf_graph: False | ||
| output_init: HeOrthogonal | ||
| activation: silu | ||
| scale_file: configs/s2ef/all/gemnet/scaling_factors/gemnet-dT.json | ||
|
|
||
| regress_forces: True | ||
| direct_forces: True | ||
|
|
||
| optim: | ||
| batch_size: 32 | ||
| eval_batch_size: 32 | ||
| eval_every: 5000 | ||
| num_workers: 2 | ||
| lr_initial: 5.e-4 | ||
| optimizer: AdamW | ||
| optimizer_params: {"amsgrad": True} | ||
| scheduler: ReduceLROnPlateau | ||
| mode: min | ||
| factor: 0.8 | ||
| patience: 3 | ||
| max_epochs: 80 | ||
| force_coefficient: 100 | ||
| energy_coefficient: 1 | ||
| ema_decay: 0.999 | ||
| clip_grad_norm: 10 | ||
| loss_energy: mae | ||
| loss_force: l2mae |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,37 @@ | ||
| includes: | ||
| - configs/s2ef/200k/base.yml | ||
|
|
||
| model: | ||
| name: spinconv | ||
| model_ref_number: 0 | ||
| hidden_channels: 32 | ||
| mid_hidden_channels: 256 | ||
| num_interactions: 3 | ||
| num_basis_functions: 512 | ||
| sphere_size_lat: 16 | ||
| sphere_size_long: 12 | ||
| max_num_neighbors: 40 | ||
| cutoff: 6.0 | ||
| sphere_message: fullconv | ||
| output_message: fullconv | ||
| force_estimator: random | ||
| regress_forces: True | ||
| use_pbc: True | ||
| scale_distances: True | ||
| basis_width_scalar: 3.0 | ||
|
|
||
| optim: | ||
| batch_size: 3 | ||
| eval_batch_size: 3 | ||
| num_workers: 8 | ||
| lr_initial: 0.0004 | ||
| optimizer: Adam | ||
| optimizer_params: {"amsgrad": True} | ||
| eval_every: 5000 | ||
| scheduler: ReduceLROnPlateau | ||
| mode: min | ||
| factor: 0.8 | ||
| patience: 3 | ||
| max_epochs: 80 | ||
| force_coefficient: 100 | ||
| energy_coefficient: 1 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,55 @@ | ||
| includes: | ||
| - configs/s2ef/20M/base.yml | ||
|
|
||
| model: | ||
| name: gemnet_t | ||
| num_spherical: 7 | ||
| num_radial: 128 | ||
| num_blocks: 3 | ||
| emb_size_atom: 512 | ||
| emb_size_edge: 512 | ||
| emb_size_trip: 64 | ||
| emb_size_rbf: 16 | ||
| emb_size_cbf: 16 | ||
| emb_size_bil_trip: 64 | ||
| num_before_skip: 1 | ||
| num_after_skip: 2 | ||
| num_concat: 1 | ||
| num_atom: 3 | ||
| cutoff: 6.0 | ||
| max_neighbors: 50 | ||
| rbf: | ||
| name: gaussian | ||
| envelope: | ||
| name: polynomial | ||
| exponent: 5 | ||
| cbf: | ||
| name: spherical_harmonics | ||
| extensive: True | ||
| otf_graph: False | ||
| output_init: HeOrthogonal | ||
| activation: silu | ||
| scale_file: configs/s2ef/all/gemnet/scaling_factors/gemnet-dT.json | ||
|
|
||
| regress_forces: True | ||
| direct_forces: True | ||
|
|
||
| optim: | ||
| batch_size: 32 | ||
| eval_batch_size: 32 | ||
| eval_every: 5000 | ||
| num_workers: 2 | ||
| lr_initial: 5.e-4 | ||
| optimizer: AdamW | ||
| optimizer_params: {"amsgrad": True} | ||
| scheduler: ReduceLROnPlateau | ||
| mode: min | ||
| factor: 0.8 | ||
| patience: 3 | ||
| max_epochs: 80 | ||
| force_coefficient: 100 | ||
| energy_coefficient: 1 | ||
| ema_decay: 0.999 | ||
| clip_grad_norm: 10 | ||
| loss_energy: mae | ||
| loss_force: l2mae |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,37 @@ | ||
| includes: | ||
| - configs/s2ef/20M/base.yml | ||
|
|
||
| model: | ||
| name: spinconv | ||
| model_ref_number: 0 | ||
| hidden_channels: 32 | ||
| mid_hidden_channels: 256 | ||
| num_interactions: 3 | ||
| num_basis_functions: 512 | ||
| sphere_size_lat: 16 | ||
| sphere_size_long: 12 | ||
| max_num_neighbors: 40 | ||
| cutoff: 6.0 | ||
| sphere_message: fullconv | ||
| output_message: fullconv | ||
| force_estimator: random | ||
| regress_forces: True | ||
| use_pbc: True | ||
| scale_distances: True | ||
| basis_width_scalar: 3.0 | ||
|
|
||
| optim: | ||
| batch_size: 3 | ||
| eval_batch_size: 3 | ||
| num_workers: 8 | ||
| lr_initial: 0.0004 | ||
| optimizer: Adam | ||
| optimizer_params: {"amsgrad": True} | ||
| eval_every: 5000 | ||
| scheduler: ReduceLROnPlateau | ||
| mode: min | ||
| factor: 0.8 | ||
| patience: 3 | ||
| max_epochs: 80 | ||
| force_coefficient: 100 | ||
| energy_coefficient: 1 |
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