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ACEsuit
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mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
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Inquiry about implement of `pair_repulsion` in the mace_mp function
#494
hspark1212
closed
3 days ago
2
Fix bug with isolated atoms
#493
ilyes319
closed
4 days ago
0
BUG: Single atoms not isolated incorrectly removed from training set
#492
jameskermode
closed
4 days ago
2
Dependencies pyproject.toml
#491
galjos
closed
4 days ago
4
prepare the model for hessian
#490
ilyes319
closed
5 days ago
0
Revert "Feat/mu alpha"
#489
venkatkapil24
closed
5 days ago
0
Vectorized Hessians seem not to work
#488
Nilsgoe
opened
5 days ago
10
CUDA out of memory from MD with MP-0 pre-trained model using 'big' geometry.
#487
turbosonics
opened
6 days ago
5
add support for hessian in calculator
#486
ilyes319
closed
6 days ago
0
add finetuning to readme TOC
#485
ilyes319
closed
6 days ago
0
Error accessing Git repository
#483
turbosonics
opened
1 week ago
2
remove DOI from badge
#482
ilyes319
closed
1 week ago
0
model not returning stress in the latest commit on `multi-head-interface`
#481
CheukHinHoJerry
closed
1 week ago
3
Merge latest develop
#480
ilyes319
closed
1 week ago
0
Flexibility in choosing which checkpoint to save during multi-head training.
#479
LarsSchaaf
opened
1 week ago
1
add a check for average E0s in the argument parsing
#478
RokasEl
opened
1 week ago
0
Support for schedulefree optimizer
#477
RokasEl
closed
1 week ago
0
How to use LAMMPS to train a larger system?
#476
stargolike
opened
1 week ago
5
First experiment using lammps with a pretrained potential (mace mp0)
#473
nihil39
opened
1 week ago
6
fix universal loss stress by default
#472
ilyes319
closed
1 week ago
0
Does MACE satisfy E(3) equivariance or just SE(3) equivariance?
#469
QuantumLab-ZY
closed
1 week ago
0
Feat/mu alpha
#468
venkatkapil24
closed
5 days ago
0
change stress normalization + setup.cfg with numpy<2.0
#467
ilyes319
closed
1 week ago
0
Add Command-Line Argument for Specifying Wandb Directory
#466
nqhq-lou
closed
1 week ago
3
Error in online data loading for large datasets
#465
John2021-hub
opened
2 weeks ago
1
Problem in Compiling Lammps for GPU version
#463
XiaoTongDeng
closed
2 weeks ago
3
Clean up xyz vs. h5 config file parsing
#462
bernstei
opened
2 weeks ago
0
How to use multi-training without slurm system?
#458
stargolike
opened
2 weeks ago
11
How to Convert VASP Output Files to MACE XYZ Format for Training and Testing Sets
#456
obaica
closed
2 weeks ago
0
installation
#453
niloufareabi
opened
3 weeks ago
6
Support large dataset preprocessing
#452
chiang-yuan
opened
3 weeks ago
2
improved multihead pretrained set selection for fine tuning
#451
bernstei
opened
3 weeks ago
3
multi-head-finetune validation batches not deterministic
#450
bernstei
closed
3 weeks ago
3
validation loss printed during training is not actually for the specific head
#449
bernstei
closed
3 weeks ago
1
fix np.random.choice issue when subselecting from pre-trained configs for multihead fine tune
#448
bernstei
closed
3 weeks ago
0
np.random.choice for selecting pre-fit subset for multihead fine tune doesn't accept a list of Atoms
#447
bernstei
closed
3 weeks ago
0
during-training valid loss is wrong
#444
bernstei
closed
3 weeks ago
11
get rid of all stress/n_atoms
#443
bernstei
closed
3 weeks ago
2
stress errors reported during fitting and at end should be consistent
#442
bernstei
opened
3 weeks ago
4
bugfix for stress loss
#438
JPDarby
closed
3 weeks ago
1
Stress / num_atoms in loss?
#437
JPDarby
closed
3 weeks ago
3
Missing dependancies in `multi-head-interface`
#436
LarsSchaaf
closed
3 weeks ago
1
Distributed Training: invalid device ordinal
#435
dbitterlich
closed
1 week ago
0
CUDA Out of Memory with GCMC
#434
AlghamdiNada
closed
3 weeks ago
0
adding cmd argument for specifying wandb directory
#433
nqhq-lou
closed
1 week ago
2
select pretrained configs for multihead replay with or without replacement?
#432
bernstei
opened
1 month ago
2
Is 0.694 timesteps/s a normal speed?
#431
link89
closed
3 weeks ago
0
Dipole fitting on multi-GPU
#430
VondrakMar
opened
1 month ago
0
Training flag not working
#429
ericyuan00000
opened
1 month ago
2
fix bug test set stress key
#428
ilyes319
closed
1 month ago
0
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