per_atom_equivariants_co2.zip
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per_atom_equivariants_co2
0_generate_dataset
0_run_md.py
2.4 kB
1_compute_per_atom_equivariants
0_compute.py
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1_parse_outputs.py
3.4 kB
outputs
0
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776 Bytes
93
bec.npy
344 Bytes
raman.npy
776 Bytes
94
bec.npy
344 Bytes
raman.npy
776 Bytes
96
bec.npy
344 Bytes
raman.npy
776 Bytes
98
bec.npy
344 Bytes
raman.npy
776 Bytes
2_train
0_train
MCoV
0_train
23 Bytes
1_export
34 Bytes
extensions
sphericart
torch
torch-2.5
lib
libsphericart_torch.so
1.2 MB
libsphericart_torch_cuda_stream.so
16.3 kB
sphericart_torch.libs
libgomp-a34b3233.so.1.0.0
168.2 kB
model.ckpt
635.1 kB
model.pt
459.1 kB
options.yaml
987 Bytes
lMCoV
0_train
23 Bytes
1_export
34 Bytes
extensions
sphericart
torch
torch-2.5
lib
libsphericart_torch.so
1.2 MB
libsphericart_torch_cuda_stream.so
16.3 kB
sphericart_torch.libs
libgomp-a34b3233.so.1.0.0
168.2 kB
model.ckpt
1.0 MB
model.pt
554.0 kB
options.yaml
959 Bytes
1_eval
0_eval
15 Bytes
eval.py
2.2 kB
README.md
1.9 kB
data
MCoV_predicted_bec_co2_change_bond_length.mts
15.8 kB
MCoV_predicted_raman_co2_change_bond_length.mts
20.6 kB
bec_co2.mts
59.0 kB
bec_co2_change_bond_length.mts
15.8 kB
co2_change_bond_length.xyz
20.7 kB
co2_dataset.xyz
225.0 kB
co2_pet_mad_trajectory.traj
89.5 MB
lMCoV_predicted_bec_co2_change_bond_length.mts
15.8 kB
lMCoV_predicted_raman_co2_change_bond_length.mts
20.6 kB
raman_co2.mts
78.2 kB
raman_co2_change_bond_length.mts
20.6 kB
plot.py
6.0 kB