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mlip-arena / mlip_arena /tasks

4 contributors

History: 92 commits

Yuan (Cyrus) Chiang

Major cleanup (#51)

da724dc unverified 23 days ago

combustion
Major cleanup (#51) 23 days ago
diatomics
Major cleanup (#51) 23 days ago
eos_alloy
fine tune eos alloy flow 3 months ago
stability
clearn up unused md; force to use the updated one 5 months ago
thermal-conductivity
update wte 5 months ago
README.md

488 Bytes

Major cleanup (#51) 23 days ago
__init__.py

2.25 kB

hotfix mattersim pickling issue; add phonon task (#42) 2 months ago
elasticity.py

7.53 kB

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47) about 2 months ago
eos.py

5.29 kB

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47) about 2 months ago
md.py

12.5 kB

Major cleanup (#51) 23 days ago
neb.py

8.85 kB

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47) about 2 months ago
optimize.py

3.3 kB

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47) about 2 months ago
phonon.py

5.19 kB

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47) about 2 months ago
registry.yaml

542 Bytes

High-throughput EOS flow on alloy systems (#30) 3 months ago
utils.py

3.87 kB

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47) about 2 months ago