The Atomic Energy NETwork (ænet) package is a collection of tools for the construction and application of atomic interaction potentials based on artificial neural networks (ANN). The ænet code allows the accurate interpolation of structural energies, e.g., from electronic structure calculations, using ANNs. ANN potentials generated with ænet can then be used in larger scale atomistic simulations and in situations where extensive sampling is required, e.g., in molecular dynamics or Monte-Carlo simulations.
https://github.com/atomisticnet/aenet
ANN, structural energies, electronic structure calculation, larger scale atomistic simulations,
Curator: laiwei.cool@gmail.com