/tools/chimes_calculator
chimes_calculator
rk-lindsey/chimes_calculator
summary
The ChIMES calculator provides a flexible toolset for evaluating interactions using the Chebyshev Interaction Model for Efficient Simulation (ChIMES), which is a machine-learned interatomic potential. It is applicable in various molecular simulations and can be integrated into other codes for advanced computational chemistry tasks.
description
Tools to interface ChIMES with various external codes.
topics
machine-learning-force-fieldmolecular-simulationcomputational-chemistrychimes
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