Difference between revisions of "ASE-ANI"
Jump to navigation
Jump to search
Moskalenko (talk | contribs) |
Moskalenko (talk | contribs) m (Text replacement - "#uppercase" to "uc") |
||
| Line 30: | Line 30: | ||
Run <code>module spider {{#var:app}}</code> to find out what environment modules are available for this application. | Run <code>module spider {{#var:app}}</code> to find out what environment modules are available for this application. | ||
==System Variables== | ==System Variables== | ||
| − | * HPC_{{ | + | * HPC_{{uc:{{#var:app}}}}_DIR - installation directory |
<!--Configuration--> | <!--Configuration--> | ||
{{#if: {{#var: conf}}|==Configuration== | {{#if: {{#var: conf}}|==Configuration== | ||
Revision as of 21:03, 6 December 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_ASE-ANI_DIR - installation directory