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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 <[email protected]>
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Original file line number | Diff line number | Diff line change |
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includes: | ||
- configs/s2ef/200k/base.yml | ||
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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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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 |
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@@ -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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