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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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Add mace_mp medium performance benchmark
#647
hatemhelal
opened
1 month ago
11
mace_run_train loss output needs more digits
#646
bernstei
closed
3 weeks ago
3
Performance and scalability benchmarks for MACE
#645
hatemhelal
opened
1 month ago
1
"mace_run_train --help" should list defaults
#644
bernstei
closed
2 weeks ago
0
added cli for mu alpha prediction and a bugfix in model
#643
venkatkapil24
closed
1 month ago
0
Fix multihead prediction for eval_configs.py
#642
beckobert
closed
1 month ago
1
Is it possible to develop ReaxFF force fields in LAMMPS-MACE?
#641
Matt-A-Thompson
closed
1 month ago
7
NaCl cube example missing in drive (example-xyz-movie/aqueous interface/NaCl_cube)
#640
dgvalcarce
closed
1 month ago
1
MACE compile mode test failures with InternalTorchDynamoError and Unsupported exceptions in main
#639
yixian929
opened
1 month ago
1
Update training.rst
#638
yzhong52
closed
1 month ago
1
Symm contract sparsification
#637
nickjbrowning
closed
1 month ago
0
Added some parameter in eval_mu_alpha.py
#636
pouilhood
opened
1 month ago
0
better default for device used to _save_ model in run_train
#635
bernstei
opened
1 month ago
2
Updating compiler support and test cases
#634
hatemhelal
closed
1 month ago
1
Model architecture with --model="ScaleShiftMACE"
#633
wcwitt
opened
1 month ago
1
Fix compile_mode in MACECalculator
#632
hatemhelal
closed
1 month ago
1
ASE Calculator example fails when using compile_mode
#631
hatemhelal
closed
1 month ago
1
Unit of get_potential_energy()
#630
and-tos
closed
1 month ago
2
Reproducing Readme
#629
and-tos
closed
1 month ago
1
Update README.md using bibtex
#628
jcwang587
closed
1 month ago
0
load_from_xyz() got an unexpected keyword argument 'head_key'
#627
cecilia-hong
closed
1 month ago
5
MD22 MD17 train and test data split
#623
jhmlam
closed
1 month ago
2
multihead fine-tuning starting from a previously fit model gives a tensor size error (E0 related?)
#622
bernstei
opened
1 month ago
16
add option to return raw model in mace_mp
#619
ilyes319
closed
1 month ago
0
Change type hint syntax in MACECalculator to work with python39
#618
bernstei
closed
1 month ago
0
python 3.9 support foiled by trivial syntax
#617
bernstei
closed
1 month ago
2
fix swa bigger than epoch
#616
ilyes319
closed
1 month ago
0
Mat shape missing match for `Multihead` fine-tune
#615
MengnanCui
closed
1 week ago
12
preprocess_data.py error: 'Namespace' object has no attribute 'work_dir'
#614
axgmz
closed
1 month ago
5
Errors when using mace in combination with lammps.
#611
fhfeng21
closed
1 month ago
2
ASE dipole calculation
#610
J-Fabila
closed
1 month ago
1
Is Structural Optimization Possible with MACE? Looking for Sample Code
#608
bishopfunc
closed
1 month ago
3
Fine-tuning raises `RuntimeError: both inputs should have same dtype`
#607
MoseyQAQ
closed
1 month ago
2
Is there a tag I can use to save most recent or last epoch as my checkpoint?
#606
ankitmathanker
closed
1 month ago
1
Error when specifying more e0s then present in training set
#605
LarsSchaaf
opened
2 months ago
1
How to transfer the mace pre-trained model from dtype_float64 to dtype_float32 while running lammps
#603
junqili
closed
1 month ago
4
Split `download_mace_mp_checkpoint` out of `mace_mp`
#602
janosh
closed
1 month ago
0
Last-layer prediction rigidity (LLPR)-based uncertainty quantification for MACE
#601
SanggyuChong
opened
2 months ago
5
An error occurs when running tutorial: T01-MACE-Practice-I
#600
mast1986
closed
1 month ago
12
bugfix for multigpu training using main branch
#599
chiang-yuan
opened
2 months ago
0
aarch64 support for MACE?
#598
ShubhangG
closed
2 months ago
1
Fix for Issue 596
#597
stenczelt
closed
2 months ago
1
mace_create_lammps_model fails to load mace_agnesi_small.model
#596
stenczelt
closed
2 months ago
0
MD Simulation with MACE Results in NaN Temperature and Unchanging Energy
#594
bishopfunc
closed
2 months ago
7
Example of using pretrained foundation models in LAMMPS
#593
ChiahsinChu
closed
2 months ago
2
Segmentation fault
#592
alfonso2166
closed
1 month ago
4
Having trouble reproducing Large Model Training
#591
daniel-sintef
closed
2 months ago
0
Fine-tuning of foundation model failure on main branch
#590
stenczelt
closed
2 months ago
2
fix swa bug and remove e3nn fixed version
#589
ilyes319
closed
1 month ago
0
Loosen the dependency to avoid conflict with other package
#588
chiang-yuan
closed
1 month ago
8
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