Difference between revisions of "ASE-ANI"
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Moskalenko (talk | contribs) (Created page with "Category:SoftwareSimulation {|<!--CONFIGURATION: REQUIRED--> |{{#vardefine:app|ase-ani}} |{{#vardefine:url|https://github.com/isayev/ASE_ANI/tree/test_branch"}} <!--CO...") |
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Revision as of 03:59, 2 March 2019
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.
System Variables
- HPC_{{#uppercase:ase-ani}}_DIR - installation directory