Comments (3)
Max_ell controls the radial resolution. If you put that to 0 the model will not be able to use any angular information. I recommend using the default which is 3 and not changing that too much.
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I'm interested in looking into the effects of various architectural changes, including the role of the higher order spherical harmonics. It's therefore important (for me at least) to be able to have models with max_ell=0
. If this isn't something that you're able to support right now though, then I can just fork the repo and work on it on my own/
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I think your added line is fine and can be added to the repo. But please feel free to create your fork for any additional modifications you wish to see and then do a PR.
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Related Issues (20)
- LAMMPS-GPU (mace) installed Failed HOT 3
- Issue on integrating lammps with MACE potential HOT 10
- Restart of the training using --restart_latest doesn't properly work - resolved -
- Deployment of the MACE Model Without Using ASE HOT 5
- Error while using multihead interface HOT 2
- Segmentation fault during LAMMPS-MACE-CPU run HOT 1
- Problems with parallelization on CPU (Using LAMMPS) HOT 1
- Improve plotting script
- Automatically add parameters to optimizer
- Change stress to virials internally
- ASE documentation update? HOT 4
- Move to ruff for linting and formating? HOT 3
- Tripeptides Data for MACE-OFF Model
- Bug on loading finetuning model HOT 2
- Remove `e3nn` version pin HOT 2
- models created from multihead fine tuning don't work in lammps HOT 6
- universal loss (at least in multi-head-interface branch) does not support per-config weight
- cannot turn off multihead finetuning in multi-head-interface branch HOT 17
- Colab Tutorial Link Does not work HOT 2
- help message for `--pair_repulsion` is wrong HOT 1
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