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mir-group/allegro

A deep learning model for predicting interatomic potentials in molecular dynamics and computational chemistry simulations.

485 stars Python Domain AppsML Frameworks
allegro
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Allegro implements an E(3)-equivariant machine learning interatomic potential model as an extension package for the NequIP framework. It uses PyTorch to train neural network models that predict atomic forces and energies for molecular dynamics simulations. The model architecture incorporates geometric symmetries specific to atomic systems and integrates with LAMMPS for running simulations at scale.

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