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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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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
Reason for small training data?
#20
janosh
closed
2 years ago
6
Fix typo in `rbf_type`
#19
janosh
closed
2 years ago
2
ASE MD classes expect timesteps in ASE time units.
#18
alikhamze
closed
2 years ago
2
Added a more flexible NPT-MD scheme to MolecularDynamics class
#17
VvVLzy
closed
2 years ago
3
Tweak readme example
#16
janosh
closed
2 years ago
0
Doc page not linking to API docs
#14
sgbaird
closed
2 years ago
1
Get M1 acceleration
#13
janosh
closed
2 years ago
2
Filter Tensorflow warnings in example notebooks
#12
janosh
closed
2 years ago
0
enable non-verbose logging of relaxation (e.g. `Relax(verbose=0)`)
#11
sgbaird
closed
2 years ago
7
Does the pretrained Relaxer expect primitive or conventional unit cells for the structures?
#10
sgbaird
closed
2 years ago
2
Should it matter whether I pass a conventional vs. a primitive unit cell to the Relaxer?
#9
sgbaird
closed
2 years ago
2
Feasible to have this packaged on Anaconda?
#8
sgbaird
closed
2 years ago
4
Fix changelog link in readme
#7
janosh
closed
2 years ago
1
Fix model download
#6
nw13slx
closed
2 years ago
1
Fix passing pressure to ASE MD class when using NPT.
#5
alikhamze
closed
2 years ago
1
fix: re-add runtime dependencies
#3
ltalirz
closed
2 years ago
8
Unit of stress for training
#2
JonathanSchmidt1
closed
2 years ago
2
add pyproject.toml
#1
ltalirz
closed
2 years ago
2
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