Difference between revisions of "Documentation"
Miguel Caro (talk | contribs) (Created page with "'''TurboGAP''' is a program and associated collection of routines designed for carrying out atomistic calculations based on machine learning interatomic potentials. This page...") |
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=== tubogap md === | === tubogap md === | ||
| − | == | + | == Files == |
| − | == | + | === Input file (input) === |
| − | == Potential directory (GAP_files/) == | + | === Atoms file (*.xyz) === |
| + | |||
| + | === Potential directory (GAP_files/) === | ||
== Parallel support == | == Parallel support == | ||
Revision as of 10:13, 6 May 2021
TurboGAP is a program and associated collection of routines designed for carrying out atomistic calculations based on machine learning interatomic potentials. This page deals with the technical aspects of using TurboGAP; to learn more about the underlying theory, check the GAP theory page.
Contents
Calculation mode
There are two basic modes for running a TurboGAP calculation, turbogap predict and turbogap md.
turbogap predict
turbogap predict performs single-point calculation (i.e., the atomic positions are not updated during the simulation) for total energy, local energy, forces and virial pressure. When available for the specific potential, it can also perform a Hirshfeld volume prediction. If the atoms file contains more than one configuration, in the form of concatenated individual atomic structures, TurboGAP will perform predictions for all of them.
