Changes to slab creation and the addition on reaction_reward.py

pnnl / chemreasoner

ChemReasoner - Catalyst Discovery via Large Language Model-driven Reasoning

Other

28 stars 1 forks source link

Changes to slab creation and the addition on reaction_reward.py #9

Closed gihanpanapitiya closed 8 months ago

gihanpanapitiya commented 8 months ago

Adding another refinement to slab creation. Adding src/search/reward/reaction_reward.py that finds the minimum activation energy corresponding to a set of reaction pathways.