/tools/ai2-kit
ai2-kit
chenggroup/ai2-kit
86 stars17 forksPythonAdded February 8, 2026
summary
The ai2-kit is a command line and Python toolkit that integrates artificial intelligence with ab initio methods for complex chemistry systems research. It includes various tools for predicting molecular properties, conducting simulations, and developing automated workflows in computational chemistry.
description
A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.
topics
chemistrycp2kdeepmdhpclammpsslurmworkflowmdanalysisvasplaspasedpdataai4sciencedftquantum-chemistry
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