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mlip-arena / mlip_arena /tasks /combustion

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History: 12 commits

cyrusyc's picture

longer combustion trajs, add energy change, reaction energy

bd9f7b0 4 months ago

alignn
add combustion results; design rank import mechanism 4 months ago
chgnet
longer combustion trajs, add energy change, reaction energy 4 months ago
equiformer
longer combustion trajs, add energy change, reaction energy 4 months ago
escn
longer combustion trajs, add energy change, reaction energy 4 months ago
m3gnet
longer combustion trajs, add energy change, reaction energy 4 months ago
mace-mp
longer combustion trajs, add energy change, reaction energy 4 months ago
orb
longer combustion trajs, add energy change, reaction energy 4 months ago
sevennet
longer combustion trajs, add energy change, reaction energy 4 months ago
H256O128.extxyz

20.9 kB

update external calculator classes; update diatomic curves 4 months ago
water.ipynb

73.7 kB

longer combustion trajs, add energy change, reaction energy 4 months ago