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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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Training flag not working
#429
ericyuan00000
opened
1 month ago
2
fix bug test set stress key
#428
ilyes319
closed
1 month ago
0
Enable ASE calculator on intel.
#427
wcwitt
closed
3 weeks ago
7
fix atom e0s being subtracted twice in mace calculator
#426
ilyes319
closed
1 month ago
0
fix atom e0s being subtracted twice in mace calculator
#425
RokasEl
closed
1 month ago
0
Fix preprocess data and pylint
#424
ilyes319
closed
1 month ago
0
removed wront argument parsing in preprocess_data
#423
VondrakMar
closed
1 month ago
1
Fix checkpoint for multi-GPU
#421
ilyes319
closed
1 month ago
0
log errors and handle checkpoint io on rank 0 only
#420
jharrymoore
closed
1 month ago
0
Improve warning for "energy", "forces" key
#419
ilyes319
closed
1 month ago
0
Develop
#418
ilyes319
closed
1 month ago
0
What are the node energies?
#416
binxi0629
closed
1 month ago
2
Error reading 'extended' xyz format files
#415
venkatkapil24
opened
1 month ago
23
How to run multi-GPU with mace-lammps?
#414
stargolike
opened
1 month ago
0
training with foudational_model
#412
mofeilu
closed
1 month ago
12
Better fix for PR #405, fix patience check when swa is not active
#411
bernstei
closed
1 month ago
0
fix incorrect conversion of forces from calculator to atoms.arrays for finetuning pbe mp replay head
#409
bernstei
closed
1 month ago
3
a couple of weird statements in new multihead fine-tuning interface code
#408
bernstei
opened
1 month ago
2
How do you make mutli-GPU training?
#407
stargolike
closed
1 month ago
2
How do you generate the input xyz files for MD22?
#406
tkreiman
closed
1 month ago
1
Fix check for patience that fails if swa start was not specified
#405
bernstei
closed
2 months ago
0
Add DOI badge and automated release
#404
ElliottKasoar
closed
1 week ago
0
Fix bug that overwrote REF_* keys when those were the explicitly specified keys for the training reference quantities
#403
bernstei
closed
2 months ago
0
What is `compiled` model in new version 0.3.5?
#401
jungsdao
closed
1 month ago
1
bug in print_git_commit()
#400
venkatkapil24
closed
2 months ago
3
fixed readme typos, and commit
#399
ilyes319
closed
2 months ago
0
make cli scripts importable from python
#398
alinelena
closed
2 months ago
0
AtomicEnergies input for training new model
#397
lamthuy
closed
2 months ago
0
mace_run_train: unrecognized arguments: `--foundation_model` on pip installer version
#396
stenczelt
closed
1 month ago
1
error table sometimes missing stress/virial columns
#395
bernstei
opened
2 months ago
1
Allow MACECalculator to pick theory used for multihead models
#394
bernstei
closed
2 months ago
2
Fix logic that deals with IsolatedAtom and 1-atom configuration
#393
bernstei
closed
2 months ago
0
run_train.py refers to an undefined "calc" when setting model_config["atomic_inter_shift"]
#392
bernstei
closed
2 months ago
1
add pylint to pre-commit
#391
ilyes319
closed
2 months ago
0
need to be able to specify what head is used for _prediction_ with a multihead model
#390
bernstei
opened
2 months ago
1
add GitPython to deps
#389
ilyes319
closed
2 months ago
0
Fix workflows check
#388
ilyes319
closed
2 months ago
0
Add metadata saving to compiled model and hot fix stress extraction
#387
ilyes319
closed
2 months ago
0
Fine tuning pre-trained model
#384
pdm9600
closed
2 months ago
1
Possible parallelization of get_descriptors() feature
#383
zarkoivkovicc
closed
2 months ago
1
dict_to_array (in multi-head-finetune) does not ensure E0s are in correct order
#382
bernstei
opened
2 months ago
0
atomic configs with len 1 that are not IsolatedAtom are processed wrong
#381
bernstei
closed
2 months ago
0
undefined calc in multi-head-finetune branch run_train.py
#380
bernstei
opened
2 months ago
1
Prediction time
#377
Matt1h
closed
2 months ago
2
could not find CUDA when compiling LAMMPS
#376
JPDarby
closed
2 months ago
1
add init_latest argument
#375
hsulab
opened
2 months ago
0
difference in scripts_utils.py between cloning via "git clone git@github.com" and "git clone https://github.com"
#374
drsillybird
closed
2 months ago
4
E0 bug in multi-head fine tuning
#371
bernstei
opened
2 months ago
3
fix rms/rmse for forces, off by a factor of 1/sqrt(3)
#370
misko
closed
2 months ago
3
Suspicious energies during mace md
#368
1234zou
closed
2 months ago
10
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