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Description
When you specify e0s for Oxygen for example, but you dont have any oxygen in your training set you get the following error:
File "programms/mace/modules/blocks.py", line 160, in forward
return torch.matmul(x, torch.atleast_2d(self.atomic_energies).T)
RuntimeError: mat1 and mat2 shapes cannot be multiplied (799x7 and 8x1)
To Reproduce
Specify e0s from input script of two elements, but only have one element in dataset --E0s={1:0.1, 2:0.2}
logging.info(f"Atomic Energies used (z: eV) for head {head_config.head_name}: "+"{"+", ".join([f"{z}: {atomic_energies_dict[head_config.head_name][z]}"forzinhead_config.z_table.zs]) +"}")
The text was updated successfully, but these errors were encountered:
Description
When you specify e0s for Oxygen for example, but you dont have any oxygen in your training set you get the following error:
To Reproduce
Specify e0s from input script of two elements, but only have one element in dataset
--E0s={1:0.1, 2:0.2}
Solution:
Edit:
mace/mace/cli/run_train.py
Line 405 in 158b1f2
The text was updated successfully, but these errors were encountered: