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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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Performace drop for systems far from the origin
#713
Nilsgoe
opened
6 hours ago
1
add stress to the cueq test
#712
ilyes319
closed
4 hours ago
0
Training with Dipole Model
#710
mberrens
opened
16 hours ago
3
Add cuequivariance support
#709
ilyes319
closed
11 hours ago
0
Validation loss vs training loss
#707
alfonso2166
closed
1 day ago
0
vector and tensor features in MACE descriptor
#705
merlin021
closed
1 day ago
3
Add cuequivariance support
#704
ilyes319
closed
1 day ago
0
Fix-extract-equivariant-features-with-num-layers-1
#703
RokasEl
closed
6 hours ago
0
Mace in lammps plus D3
#701
Tingliangstu
closed
4 days ago
0
Non-zero stress for molecules
#700
ElliottKasoar
closed
4 days ago
1
Python 3.7 (and 3.8?) not supported
#699
MicPellegrino
opened
1 week ago
8
Enable swa if start_swa was given
#697
vue1999
closed
1 week ago
0
test against various python versions
#696
alinelena
opened
1 week ago
0
extract_invariant now correctly extracts first layer when num_layers=1
#695
RokasEl
closed
1 week ago
0
The inconsistent property key for Multihead
#692
MengnanCui
opened
1 week ago
1
Update foundations models to contain 0b
#691
alinelena
closed
1 week ago
0
bump version
#690
ilyes319
closed
1 week ago
0
fix name in foundation head args
#689
ilyes319
closed
1 week ago
0
Add DOI badge
#688
ilyes319
closed
1 week ago
0
fix case with multihead foundation model
#687
ilyes319
closed
1 week ago
0
Fixing multihead finetuning with density normalization
#682
CheukHinHoJerry
closed
1 week ago
0
Evaluate test sets separately for different heads
#681
ThomasWarford
closed
1 week ago
0
Evaluating multihead model on test set fails unless `head_key` is in the info.
#680
ThomasWarford
closed
1 week ago
0
use .4g as format gives better float representation for numbers in tr…
#679
alinelena
opened
1 week ago
1
Stacked at evaluation at the end of training for multi-GPU and patience termination
#677
dbidoggia
opened
2 weeks ago
2
Release mismatch between PyPi and github
#676
R1j1t
closed
1 week ago
1
Cluster force
#675
LarsSchaaf
opened
2 weeks ago
6
Refactor data module
#674
ilyes319
opened
2 weeks ago
1
Error at end of training
#672
cecilia-hong
closed
4 days ago
7
Add default argparser to main
#671
ilyes319
closed
1 week ago
0
List default arguments with --help
#670
vue1999
closed
2 weeks ago
0
Updated draft of per-node atomic feature fitting.
#669
JeremyThorn
opened
3 weeks ago
0
Bug fix and density normalization
#668
ilyes319
closed
2 weeks ago
0
Density normalization
#667
ilyes319
closed
3 weeks ago
0
multigpu training with torchrun uses only device:0
#666
alvarovm
closed
3 weeks ago
0
Run time Error after training model using tutorial dataset
#665
spriti523
closed
3 weeks ago
10
Add pre-processing config file option
#664
ElliottKasoar
opened
3 weeks ago
0
Refactor data module
#663
WillBaldwin0
closed
2 weeks ago
2
A error on installing MACE in LAMMPS
#660
WeJear
closed
3 weeks ago
3
How to apply it to my DFT dataset produced by VASP?
#659
zhoufy20
closed
3 weeks ago
0
Increasing loss output digits
#658
vue1999
closed
3 weeks ago
0
Issue: NotImplementedError with aten::empty_strided on CPU-Only Machine
#656
GUANGZChen
closed
3 weeks ago
16
Add KAN readout options for MACE with possible better accuracy
#655
Hongyu-yu
opened
4 weeks ago
6
Fix model paths
#654
ElliottKasoar
closed
3 weeks ago
0
Cannot pass model paths to mace_mp
#653
ElliottKasoar
closed
3 weeks ago
0
Turn json keys representing elements into ints
#652
ThomasWarford
closed
4 weeks ago
1
Specifying E0s with .json During Multihead Training
#651
ThomasWarford
closed
3 weeks ago
0
Use proper logging instead of print statements
#650
Andrew-S-Rosen
opened
1 month ago
0
Simulations/Energy minimizations on multiple GPUs with MACE/ASE
#649
betterwithchem
closed
3 weeks ago
4
Fix file name of swa checkpoints
#648
beckobert
closed
4 weeks ago
1
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