Tungsten GAP

Description of Tungsten GAP potential and configurations included in the training databases attached below is available in the following pre-print:

W.J. Szlachta, A.P. Bartók, and G. Csányi, Accuracy and transferability of GAP models for tungsten, 2014.

A more in-depth study is also available in the following PhD thesis:

W.J. Szlachta, First principles interatomic potential for tungsten based on Gaussian process regression, 2013.

GAP Models

GAP1: GAP_1.tbz2 (31 MB)
GAP2: GAP_2.tbz2 (63 MB)
GAP3: GAP_3.tbz2 (95 MB)
GAP4: GAP_4.tbz2 (145 MB)
GAP5: GAP_5.tbz2 (162 MB)
GAP6: GAP_6.tbz2 (163 MB)

The XML files in the tarball(s) above are the parameter files, and the sparseX files also need to be present in the working directory (they are separated out in order to save the superfluous parsing of them by the XML reader).

You can download the code containing implementation of our GAP potential in the Software section.

Topic revision: r5 - 04 Jun 2014, WojciechSzlachta
Molecular Modelling

CUni120px.png
Engineering Laboratory

 

Log In
Copyright © by the contributing authors. All material on this collaboration platform is the property of the contributing authors.