/tools/ichor
ichor
popelier-group/ichor
summary
Ichor is a Python package designed to simplify data management from computational chemistry programs and support machine learning force field development. It provides interfaces for various computational chemistry software, flexible data structures for managing large datasets, and tools for benchmarking molecular dynamics simulations.
description
Computational Chemistry Data Management Library for Machine Learning Force Field Development
topics
computational-chemistrydata-managementforce-fieldhigh-performance-computingmachine-learning
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