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mlip-arena / mlip_arena /tasks

4 contributors

History: 91 commits

Yuan (Cyrus) Chiang

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47)

419b35b unverified 13 days ago

combustion
Add `ORBv2` hydrogen combustion result (#32) about 2 months ago
diatomics
Add ANI2x (#48) 15 days ago
eos_alloy
fine tune eos alloy flow about 2 months ago
stability
clearn up unused md; force to use the updated one 4 months ago
thermal-conductivity
update wte 3 months ago
README.md

479 Bytes

add relax task, eos workflow, and prefect test 4 months ago
__init__.py

2.25 kB

hotfix mattersim pickling issue; add phonon task (#42) 27 days ago
elasticity.py

7.53 kB

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47) 13 days ago
eos.py

5.29 kB

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47) 13 days ago
md.py

12.5 kB

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47) 13 days ago
neb.py

8.85 kB

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47) 13 days ago
optimize.py

3.3 kB

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47) 13 days ago
phonon.py

5.19 kB

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47) 13 days ago
registry.yaml

542 Bytes

High-throughput EOS flow on alloy systems (#30) about 2 months ago
utils.py

3.87 kB

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47) 13 days ago