/tools/torchani
torchani
aiqm/torchani
summary
TorchANI 2.0 is an open-source library that facilitates the training and application of ANI-style neural network interatomic potentials. It supports molecular dynamics simulations and is designed for high-performance computation in quantum chemistry, making it a valuable tool for researchers in the field.
description
TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentials. It was originally developed and is currently maintained by the Roitberg group.
topics
deep-learningneural-networkquantum-mechanicsquantum-chemistrymolecular-simulationforce-fieldpytorch
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