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mlip-arena

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mlip-arena / mlip_arena /tasks

4 contributors

History: 85 commits

cyrusyc's picture

promote tasks up to module level

8d70c47 24 days ago

combustion
Add `ORBv2` hydrogen combustion result (#32) about 2 months ago
diatomics
High-throughput EOS flow on alloy systems (#30) about 2 months ago
eos_alloy
fine tune eos alloy flow about 1 month 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

2.07 kB

promote tasks up to module level 24 days ago
elasticity.py

7.98 kB

more logger; fix relaxation filter 25 days ago
eos.py

5.65 kB

improve caching, unify calculator init 25 days ago
md.py

12.9 kB

promote tasks up to module level 24 days ago
neb.py

9.77 kB

promote tasks up to module level 24 days ago
optimize.py

3.53 kB

more logger; fix relaxation filter 25 days ago
registry.yaml

542 Bytes

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

2.45 kB

more logger; fix relaxation filter 25 days ago