Difference between revisions of "Pot file"
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Miguel Caro (talk | contribs) (Created page with "<code>pot_file</code> points to the file containing the GAP definitions. This is usually (i.e., if it has been supplied as part of the '''TurboGAP''' official potentials...") |
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| − | <code>[[pot_file]]</code> points to the file containing the GAP definitions. This is usually (i.e., if it has been supplied as part of the '''TurboGAP''' official [[potentials]]) a file with <code>*.gap</code> extension inside a <code>gap_files/</code> directory. This file contains the basic definitions of the GAP force field being used, with the fitting coefficients and sparse set descriptors (see [[GAP | + | <code>[[pot_file]]</code> points to the file containing the GAP definitions. This is usually (i.e., if it has been supplied as part of the '''TurboGAP''' official [[potentials]]) a file with <code>*.gap</code> extension inside a <code>gap_files/</code> directory. This file contains the basic definitions of the GAP force field being used, with the fitting coefficients and sparse set descriptors (see [[GAP theory]] for details) contained in other files with the <code>gap_files/</code> directory. |
| − | A GAP is generally made of several potential terms. In a <code>*.gap</code> file, each subGAP definition starts with <code>gap_beg type</code> and ends with <code>gap_end</ | + | A GAP is generally made of several potential terms. In a <code>*.gap</code> file, each subGAP definition starts with <code>gap_beg type</code> and ends with <code>gap_end</code>, where <code>type</code> can be any of the following: |
* <code>[[distance_2b]]</code>, for 2-body-based subGAPs | * <code>[[distance_2b]]</code>, for 2-body-based subGAPs | ||
Latest revision as of 14:20, 30 July 2021
pot_file points to the file containing the GAP definitions. This is usually (i.e., if it has been supplied as part of the TurboGAP official potentials) a file with *.gap extension inside a gap_files/ directory. This file contains the basic definitions of the GAP force field being used, with the fitting coefficients and sparse set descriptors (see GAP theory for details) contained in other files with the gap_files/ directory.
A GAP is generally made of several potential terms. In a *.gap file, each subGAP definition starts with gap_beg type and ends with gap_end, where type can be any of the following:
distance_2b, for 2-body-based subGAPsangle_3b, for 3-body-based subGAPssoap_turbo, for many-body SOAP-based subGAPs, with the modified SOAP descriptors known as soap_turbo[1]core_pot, for a tabulated core potential
Reference list
- ↑ M.A. Caro. Optimizing many-body atomic descriptors for enhanced computational performance of machine learning based interatomic potentials. Phys. Rev. B 100, 024112 (2019).
