You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Recently, I'm working with MACE and I was curious how fast I can get with MACE_jax compared to normal MACE.
Before actually applying MACE_jax to my system, I just have tried fitting MACE_jax with example dataset provided in the github.
What I got after fitting mace_jax were some files in results directory as following.
In MACE, Machine-learning potential (MLP) file is saved as **.model extension, but here I couldn't see any file which seems to be MLP file.
I think it's not yet properly documented.
I have used rmd17_aspirin_train.xyz as train file and rmd17_aspirin_test.xyz as test file and aspirin.gin as provided in configs directory.
Could you help me how I can save MLP file which I can use in ASE or Molecular dynamics simulation?
Many thanks in advance!
The text was updated successfully, but these errors were encountered:
Hello, thanks for developing interesting tool!
Recently, I'm working with MACE and I was curious how fast I can get with MACE_jax compared to normal MACE.
Before actually applying MACE_jax to my system, I just have tried fitting MACE_jax with example dataset provided in the github.
What I got after fitting mace_jax were some files in
results
directory as following.In MACE, Machine-learning potential (MLP) file is saved as
**.model
extension, but here I couldn't see any file which seems to be MLP file.I think it's not yet properly documented.
I have used
rmd17_aspirin_train.xyz
as train file andrmd17_aspirin_test.xyz
as test file andaspirin.gin
as provided inconfigs
directory.Could you help me how I can save MLP file which I can use in ASE or Molecular dynamics simulation?
Many thanks in advance!
The text was updated successfully, but these errors were encountered: