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Projects in Awesome Lists tagged with forcefield-parameterization

A curated list of projects in awesome lists tagged with forcefield-parameterization .

https://github.com/nlesc-nano/auto-fox

A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.

chemistry forcefield forcefield-parameterization molecular-mechanics python quantum-mechanics science

Last synced: 01 Oct 2024