ASE-ANI¶

Description¶

This is a prototype interface for ANI-1x and ANI-1ccx neural network potentials for The Atomic Simulation Environment (ASE). Current ANI-1x and ANI-1ccx potentials provide predictions for the CHNO elements. The original ANI-1 and ANI-1x potentials are available in the "deprecated_original" original branch. For best performance the ANI-1x and ANI-1ccx ensembles in this branch should be used in any application.

Environment Modules¶

Run module spider ase-ani to find out what environment modules are available for this application.

Environment Variables¶

HPC_ASEANI_DIR - installation directory
HPC_ASEANI_BIN - executable directory
HPC_ASEANI_EXE - example directory
HPC_ASEANI_DOC - documentation directory

Categories¶

biology, genomics, ngs