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materialsvirtuallab
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m3gnet
Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
BSD 3-Clause "New" or "Revised" License
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[pre-commit.ci] pre-commit autoupdate
#74
pre-commit-ci[bot]
closed
1 year ago
0
Validation Structures of None results in termination for PotentialTrainer
#73
danielsauceda
opened
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#72
pre-commit-ci[bot]
closed
1 year ago
0
New loss for 2d stress
#71
fabianjaeger1
closed
1 year ago
0
update a concrete example to load the MPF dataset
#69
YKQ98
closed
1 year ago
1
Recovering MatBench results from weights for submission
#67
PatReis
opened
1 year ago
0
Model restored from checkpoint predicts wrong energies
#66
dembart
opened
1 year ago
0
Bump tensorflow from 2.9.3 to 2.11.1
#65
dependabot[bot]
closed
1 year ago
0
Potential fails to predict structure without threebody interaction in threebody cutoff of 4 Å
#64
JiQi535
opened
1 year ago
5
M3GNet will crash if it meets some materials in Material project, here are the mp-ids, any hint to fix them?
#63
liuxiaotong15
opened
1 year ago
3
[pre-commit.ci] pre-commit autoupdate
#62
pre-commit-ci[bot]
closed
1 year ago
0
Reproduce IAP training results
#61
fkxie
closed
1 year ago
0
is this model can use multi cpu for relaxing?
#60
sunjiwon
opened
1 year ago
0
Bump tensorflow from 2.9.1 to 2.9.3
#59
dependabot[bot]
closed
1 year ago
0
Derivatives of forces are NaN when there's a right angle in a structure
#58
SiLiKhon
opened
1 year ago
0
Let stress have the same sign as stress in VASP
#57
JiQi535
closed
1 year ago
3
fix atoms during MD/relax
#56
negf
closed
1 year ago
2
a suggestion to change predict_structure function name of m3gNet to predict_energy
#55
usccolumbia
opened
1 year ago
1
Inconsistent results when predicting on batches with GPU
#54
SiLiKhon
closed
1 year ago
1
Error in loss function during training
#53
R-applet
opened
1 year ago
1
Bug/dependency fix
#52
chc273
closed
1 year ago
0
Cannot read 'structure' of the figshare training data
#51
funihang
opened
1 year ago
2
[pre-commit.ci] pre-commit autoupdate
#50
pre-commit-ci[bot]
closed
1 year ago
0
fix link not resolving and being hidden
#49
sgbaird
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#48
pre-commit-ci[bot]
closed
1 year ago
0
Update README.md
#47
chc273
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#44
pre-commit-ci[bot]
closed
1 year ago
0
Python 3.11
#43
janosh
closed
1 year ago
6
Fix readme ToC
#42
janosh
closed
1 year ago
0
Feature request: relaxation under pressure
#41
Youjin1985
opened
1 year ago
0
segmentation issue with energy calculation for some structures
#40
usccolumbia
closed
1 year ago
3
Get energy above hull through the m3gnet model
#39
Mycroft2333
closed
1 year ago
1
Only isolated atom calculation is difficult for m3gnet?
#38
jinkera
opened
1 year ago
1
m3gnet for 1 or 2 atoms ValueError with tensorflow==2.10.0
#37
mhellstr
closed
1 year ago
4
make energy from M3GNetCalculator a float
#36
gpetretto
closed
1 year ago
0
Bump protobuf from 3.20.0 to 3.20.2
#35
dependabot[bot]
closed
1 year ago
0
Bump tensorflow from 2.9.0 to 2.9.1
#34
dependabot[bot]
closed
1 year ago
1
Transfer learning with m3gnet
#33
hitarth64
opened
1 year ago
0
Energy as an array in M3GNetCalculator
#32
gpetretto
closed
1 year ago
3
default stress_weight in M3GNetCalculator 1.0 -> 0.00624?
#31
mhellstr
closed
1 year ago
2
Hyperparameters for benchmark on IAP dataset
#30
lan496
closed
1 year ago
2
Cannot use Relaxer because connection refused
#29
Youjin1985
closed
1 year ago
1
Training is slower without stress?
#28
VvVLzy
opened
1 year ago
4
could u provide a simple code example how to call the pretrained model to prediction formation energy?
#27
usccolumbia
opened
1 year ago
3
[pre-commit.ci] pre-commit autoupdate
#26
pre-commit-ci[bot]
closed
1 year ago
0
Fix Early stopping
#25
dgaines2
closed
2 years ago
0
Expand `examples/Relaxation of LiFePO4.ipynb`
#24
janosh
closed
2 years ago
0
Full matterverse.ai data available?
#23
sgbaird
closed
2 years ago
4
Update _potential.py - hard-code patience?
#22
VvVLzy
closed
2 years ago
0
Training with include_states and small batch size throws error
#21
dgaines2
closed
2 years ago
3
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