n2p2
Retrieve the Apptainer image
apptainer pull n2p2.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/n2p2-from-guix.sif:latest
n2p2 is a software package designed to generate and utilize neural network-based energy potentials for atomistic and molecular modeling. It enables the training of models on data derived from ab initio calculations, such as those from Density Functional Theory (DFT), to accurately predict the energetic and structural properties of atomic systems. The package supports standard data formats, incorporates advanced optimization techniques, and is compatible with high-performance molecular simulations through interfaces with tools like LAMMPS. n2p2 is particularly suitable for research in computational chemistry, materials science, and solid-state physics.
Tutorial
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Learn to use this container image
n2p2 documentation
Examples
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Download input files