ACEsuit / mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

ACEsuit/mace Issues

LAMMPS-MACE with Kokkos: Illegal memory access encountered with trained MACE but works with MP-MACE-0
Updated 3 months ago20
multi-gpu lammps issue
Updated 3 months ago6
Setting `dispersion=True` in the MACE-MP-0 foundation model omits data from `calc.results`
Closed 4 months ago1
loss function evaluated as zero.
Closed 4 months ago2
Error while using foundation branch
Closed 4 months ago8
Update install instructions for conda-forge
Updated 4 months ago1
checkpoint file not read in foundation branch.
Closed 4 months ago7
Multi-GPU evaluation for optimisation of a full protein structure
Closed 4 months ago1
Can we use pretrain model (mace_mp) and retrain with our configurations?
Closed 4 months ago2
Poor energy & force metrics on paper's datasets (carbon nanotube, buckyball catcher)
Closed 4 months ago2
foundations branch run_train.py fails with a foundation_model that is float64
Updated 4 months ago2
cuda device with a number ignored
Updated 4 months ago
Train/Val MAE for MACE on MPTraj
Closed 4 months ago1
torch `has_cuda`/`has_mps` deprecation warnings
Updated 4 months ago3
units in dataset of liquid water example
Updated 4 months ago1
argparse should report defaults when using --help
Updated 4 months ago
MACE LAMMPS in plugin mode
Updated 4 months ago3
logical error in isolated atom identification
Updated 4 months ago1
MACE-LAMMPS meta issue
Updated 4 months ago1
MACE minimal NaCl example on pretrained Materials Project not working
Closed 4 months ago7
Publish MACE on PyPI
Closed 4 months ago5
"node_energy" in implemented properties make ase singlepoint calculator angry!
Updated 4 months ago14
`mace.calculators.foundations_models` should really be named `.foundation_models`
Updated 5 months ago
Cannot allocate memory while using eval_config.py
Closed 5 months ago2
Incorrect dimensions on the stress property in the ASE calculator
Closed 5 months ago3
Add waring on the floating precision
Closed 5 months ago3
Runtime error : CUDA initialization?
Closed 5 months ago5
MACECalculator PyTorch RuntimeError
Closed 5 months ago6
LAMMPS on multiple GPUs
Updated 5 months ago35
MACE : Lammps with GPU support error
Closed 6 months ago3
Lammps with CPU MD
Closed 6 months ago4
LAMMPS-Bug with less species than MACE-Model contains
Closed 6 months ago4
"UnboundLocalError: local variable 'last_ir' referenced before assignment" when training with --max_L > --max_ell
Closed 6 months ago1
foundation models tutorial fails because model parameters are not there
Closed 6 months ago3
LAMMPS-MACE requires extreme amounts of memory
Closed 6 months ago12
RuntimeError: tensors must be on the same device (torch=2.1 python=3.11)
Closed 6 months ago5
Lammps Help required
Closed 6 months ago
Develop branch !??
Closed 6 months ago1
Lammps installtion issue please help
Closed 6 months ago2
KeyError: 'forces_var' in the active_learning_md.py
Closed 6 months ago5
Version should now be 0.3.0?
Closed 6 months ago1
error in altest model
Closed 6 months ago2
Compiling MACE model for LAMMPS
Closed 6 months ago29
Mixed precision output
Updated 6 months ago
Location for LAMMPS script
Closed 6 months ago2
Lammps calculation error
Closed 6 months ago6
model_path vs model_paths in ase calculator on develop branch
Closed 7 months ago1
How to load trained weights and apply them for molecules with atoms not present in the training set?
Closed 7 months ago2
Add example descriptors for MP MACE
Closed 7 months ago2
isolated_atom_config search logic is broken
Closed 7 months ago2