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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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fix rms/rmse for forces, off by a factor of 1/sqrt(3)
#370
misko
closed
3 months ago
3
Suspicious energies during mace md
#368
1234zou
closed
3 months ago
10
Adding hessians based on autograd to MACE
#367
Nilsgoe
closed
1 week ago
2
Support torch.compile with ASE
#365
hatemhelal
closed
1 week ago
1
Issues with loss functions and energy and forces keys
#364
neubifx
closed
3 months ago
7
Add mutli-GPU training, data parrallelisation, pair repulsion, distance transform and other features
#363
ilyes319
closed
2 months ago
0
can't create MACECalculator
#362
bernstei
closed
3 months ago
2
some parameters are `None` in foundation branch
#361
jungsdao
opened
3 months ago
0
Fix shifts to compensate for swapping sender/receiver
#360
wcwitt
closed
3 months ago
1
Add multi-GPU, data parallelisation, pair repulsion and distance transforms.
#359
ilyes319
closed
3 months ago
0
Intel
#357
ilyes319
closed
3 months ago
0
Intel
#356
ilyes319
closed
3 months ago
0
add config file
#355
alinelena
closed
3 months ago
1
Add torch.compile compatiblity
#354
ilyes319
closed
3 months ago
0
Update plot_train.py
#352
zhubonan
closed
3 months ago
1
How to add two MACE models in `mace-md`?
#351
1234zou
closed
3 months ago
1
questions about mace documentation
#347
1234zou
closed
3 months ago
6
RMSE increases when training on multi-gpu
#343
gconter
closed
2 months ago
1
add note on mp corrections on energies
#342
chiang-yuan
closed
3 months ago
0
Add Intel XPU device
#340
jharrymoore
closed
3 months ago
1
run_train.py crashes if swa fails to make progress
#339
bernstei
closed
3 months ago
2
Possibility to not compute energies on `MACE.forward`
#338
pfebrer
closed
3 months ago
1
How to repeat the test-result in your paper
#335
XiaoTongDeng
closed
4 months ago
0
Where are the Similarity Statement Files for Mace-mp-0?
#334
curtischong
closed
4 months ago
1
repulsion branch DistributedEnvironment exception produces no output
#333
bernstei
closed
15 hours ago
1
Handle a wider range of possible slurm env vars
#332
bernstei
closed
4 months ago
0
typo? in multi-gpu branch run_train.py
#331
kenji-ishihara-os
closed
3 months ago
0
Don't modify torch default dtype
#328
janosh
opened
4 months ago
1
Fine-tunning up-to-date MACE-MP-0 model
#326
bfocassio
closed
3 months ago
8
Calculate virials and stress with vectors to get atomic virial
#325
pobo95
closed
3 months ago
0
multi-gpu lammps issue
#322
hwsheng
opened
4 months ago
6
LAMMPS-MACE with Kokkos: Illegal memory access encountered with trained MACE but works with MP-MACE-0
#321
mhsiron
closed
4 months ago
51
Add finetuning for maceoff models
#320
jharrymoore
closed
1 week ago
1
Add finetuning for maceoff models
#319
jharrymoore
closed
4 months ago
0
Use HTTPS for MACE MP checkpoint URLs
#318
janosh
closed
3 months ago
0
Setting `dispersion=True` in the MACE-MP-0 foundation model omits data from `calc.results`
#315
Andrew-S-Rosen
closed
5 months ago
1
loss function evaluated as zero.
#314
jungsdao
closed
5 months ago
2
Update install instructions for conda-forge
#313
jthorton
opened
5 months ago
5
Error while using foundation branch
#312
jungsdao
closed
5 months ago
8
checkpoint file not read in foundation branch.
#311
jungsdao
closed
5 months ago
7
Update compile test case to use larger test system
#310
hatemhelal
closed
3 months ago
1
Multi-GPU evaluation for optimisation of a full protein structure
#309
JSLJ23
closed
5 months ago
1
Can we use pretrain model (mace_mp) and retrain with our configurations?
#308
Amitcuhp
closed
5 months ago
2
Foundations
#307
ilyes319
closed
5 months ago
0
Warning on float64 training with PyTorch 2.1
#306
ilyes319
closed
5 months ago
0
Ilyes319 patch 3
#305
ilyes319
closed
5 months ago
0
Poor energy & force metrics on paper's datasets (carbon nanotube, buckyball catcher)
#303
ale99WGiais
closed
5 months ago
2
Adding pre-commit checks and github action runners
#302
hatemhelal
closed
3 months ago
1
cuda device with a number ignored
#301
bernstei
opened
5 months ago
1
initial torch.compile support (inference only)
#300
hatemhelal
closed
5 months ago
1
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