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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.

System Variables

  • HPC_ASE-ANI_DIR - installation directory