materialsvirtuallab m3gnet issues

materialsvirtuallab / 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

242 stars 62 forks source link

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[pre-commit.ci] pre-commit autoupdate

#78 pre-commit-ci[bot] opened 1 month ago
0
mfi-M3GNet implementation is added

#77 kenko911 closed 1 month ago
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Bump pymatgen from 2022.11.7 to 2024.2.20

#76 dependabot[bot] closed 1 month ago
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Bump tensorflow from 2.11.1 to 2.12.1

#75 dependabot[bot] closed 1 month ago
1
[pre-commit.ci] pre-commit autoupdate

#74 pre-commit-ci[bot] closed 1 year ago
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Validation Structures of None results in termination for PotentialTrainer

#73 danielsauceda opened 1 year ago
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[pre-commit.ci] pre-commit autoupdate

#72 pre-commit-ci[bot] closed 1 year ago
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New loss for 2d stress

#71 fabianjaeger1 closed 1 year ago
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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
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Model restored from checkpoint predicts wrong energies

#66 dembart opened 1 year ago
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Bump tensorflow from 2.9.3 to 2.11.1

#65 dependabot[bot] closed 1 year ago
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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
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Reproduce IAP training results

#61 fkxie closed 1 year ago
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is this model can use multi cpu for relaxing?

#60 sunjiwon opened 1 year ago
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Bump tensorflow from 2.9.1 to 2.9.3

#59 dependabot[bot] closed 1 year ago
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Derivatives of forces are NaN when there's a right angle in a structure

#58 SiLiKhon opened 1 year ago
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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
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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
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[pre-commit.ci] pre-commit autoupdate

#48 pre-commit-ci[bot] closed 1 year ago
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Update README.md

#47 chc273 closed 1 year ago
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[pre-commit.ci] pre-commit autoupdate

#44 pre-commit-ci[bot] closed 2 years ago
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Python 3.11

#43 janosh closed 2 years ago
6
Fix readme ToC

#42 janosh closed 2 years ago
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Feature request: relaxation under pressure

#41 Youjin1985 opened 2 years ago
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segmentation issue with energy calculation for some structures

#40 usccolumbia closed 2 years ago
3
Get energy above hull through the m3gnet model

#39 Mycroft2333 closed 2 years ago
1
Only isolated atom calculation is difficult for m3gnet?

#38 jinkera opened 2 years ago
1
m3gnet for 1 or 2 atoms ValueError with tensorflow==2.10.0

#37 mhellstr closed 2 years ago
4
make energy from M3GNetCalculator a float

#36 gpetretto closed 2 years ago
0
Bump protobuf from 3.20.0 to 3.20.2

#35 dependabot[bot] closed 2 years ago
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Bump tensorflow from 2.9.0 to 2.9.1

#34 dependabot[bot] closed 2 years ago
1
Transfer learning with m3gnet

#33 hitarth64 opened 2 years ago
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Energy as an array in M3GNetCalculator

#32 gpetretto closed 2 years ago
3
default stress_weight in M3GNetCalculator 1.0 -> 0.00624?

#31 mhellstr closed 2 years ago
2
Hyperparameters for benchmark on IAP dataset

#30 lan496 closed 2 years ago
2
Cannot use Relaxer because connection refused

#29 Youjin1985 closed 2 years ago
1
Training is slower without stress?

#28 VvVLzy opened 2 years ago
5
could u provide a simple code example how to call the pretrained model to prediction formation energy?

#27 usccolumbia opened 2 years ago
3
[pre-commit.ci] pre-commit autoupdate

#26 pre-commit-ci[bot] closed 2 years ago
0
Fix Early stopping

#25 dgaines2 closed 2 years ago
0