Difference between revisions of "ASE-ANI"
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{|<!--CONFIGURATION: REQUIRED--> | {|<!--CONFIGURATION: REQUIRED--> | ||
|{{#vardefine:app|ase-ani}} | |{{#vardefine:app|ase-ani}} | ||
| − | |{{#vardefine:url|https://github.com/isayev/ASE_ANI/tree/test_branch | + | |{{#vardefine:url|https://github.com/isayev/ASE_ANI/tree/test_branch}} |
<!--CONFIGURATION: OPTIONAL (|1}} means it's ON)--> | <!--CONFIGURATION: OPTIONAL (|1}} means it's ON)--> | ||
|{{#vardefine:conf|}} <!--CONFIGURATION--> | |{{#vardefine:conf|}} <!--CONFIGURATION--> | ||
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