Comments (3)
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I have created a pull request implementing these. I will close this issue, and any additional comments can go there, before merging.
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Related Issues (20)
- model not returning stress in the latest commit on `multi-head-interface` HOT 3
- Error accessing Git repository HOT 2
- CUDA out of memory from MD with MP-0 pre-trained model using 'big' geometry. HOT 16
- Vectorized Hessians seem not to work HOT 10
- Dependencies pyproject.toml HOT 4
- Inquiry about implement of `pair_repulsion` in the mace_mp function HOT 2
- Machines other than A100 compiling LAMMPS HOT 4
- Could you please share with more examples that use MACE in LAMMPS? HOT 5
- MD crash with finetuned model from MACE-MP0 HOT 4
- How to recreate/find MP ids in your hdf5 train/val splits
- 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
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