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atomind
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mlip-arena
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7 contributors
History:
104 commits
cyrusyc
add vacancy input script
361efec
17 days ago
combustion
Major cleanup (#51)
4 months ago
diatomics
Add plots, tex files, and missing MOF structure (#60)
about 1 month ago
eos_alloy
Add Widom insertion (#34)
3 months ago
mof
Add Widom insertion (#34)
3 months ago
stability
Fix MD kwargs (#52)
4 months ago
thermal-conductivity
update wte
8 months ago
vacancy_migration
add vacancy input script
17 days ago
README.md
Safe
1.43 kB
Add Widom insertion (#34)
3 months ago
__init__.py
Safe
2.44 kB
fix phonopy NameError on hf
29 days ago
elasticity.py
Safe
7.53 kB
Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47)
5 months ago
eos.py
Safe
5.29 kB
Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47)
5 months ago
md.py
Safe
15.2 kB
avoid slow reading of long MD trajectory
about 2 months ago
neb.py
Safe
8.85 kB
Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47)
5 months ago
optimize.py
Safe
3.31 kB
Add bulk EOS and E-V scanning benchmark (#56)
2 months ago
phonon.py
Safe
5.45 kB
Add energy conservation benchmark (#64)
about 1 month ago
registry.yaml
Safe
956 Bytes
Add plots, tex files, and missing MOF structure (#60)
about 1 month ago
utils.py
Safe
4.14 kB
improve deps and imports
about 1 month ago
