Changes to slab creation and the addition on reaction_reward.py

pnnl / chemreasoner

ChemReasoner - Catalyst Discovery via Large Language Model-driven Reasoning

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

Closed gihanpanapitiya closed 11 months ago

gihanpanapitiya commented 11 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.