BEAR Applications

aenet 2.0.4-foss-2019b-Python-3.7.4

There is a newer version of aenet

The Atomic Energy NETwork (aenet) package is a collection of tools for the construction and application of atomic interaction potentials based on artificial neural networks (ANN). The aenet code allows the accurate interpolation of structural energies, e.g., from electronic structure calculations, using ANNs. ANN potentials generated with aenet 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.

Accessing aenet 2.0.4-foss-2019b-Python-3.7.4

To load the module for aenet 2.0.4-foss-2019b-Python-3.7.4 please use this command on the BEAR systems (BlueBEAR, BEAR Cloud VMs, and CaStLeS VMs):

module load aenet/2.0.4-foss-2019b-Python-3.7.4

BEAR Apps Version

2020a

More Information

For more information visit the aenet website.

Dependencies

This version of aenet has a direct dependency on: ASE/3.19.1-foss-2019b-Python-3.7.4 foss/2019b Python/3.7.4-GCCcore-8.3.0 SciPy-bundle/2019.10-foss-2019b-Python-3.7.4

Other Versions

These versions of aenet are available on the BEAR systems (BlueBEAR, BEAR Cloud VMs, and CaStLeS VMs). These will be retained in accordance with our Applications Support and Retention Policy.

Last modified on 21st July 2020