Software Open Access
symmy596/SurfinPy: SurfinPy 2.0: A Phase Diagram Generator for Surfaces and Bulk Phases
Joshua S. Tse;
Marco Molinari;
Stephen C. Parker;
Adam Symington
Release following peer review and acceptance in the journal of open source software. SurfinPy is a python module for generating phase diagrams from Density Functional Theory data. The previous code release, reported in Adam R. Symington et. al., calculated the surface free energy under different external conditions, and used these surface free energies to generate phase diagrams. These phase diagrams can and have been used to provide an understanding of surface composition under various environmental conditions, thus providing crucial information for a range of materials science problems. In this new release, the code has been expanded to generate phase diagrams for bulk phases, as well as surface phases.
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symmy596/SurfinPy-v2.0.2.zip
md5:caa46b73ff4bc004f7a20a67fd9bf41a |
7.0 MB | Download |
| All versions | This version | |
|---|---|---|
| Views | 477 | 75 |
| Downloads | 69 | 16 |
| Data volume | 237.4 MB | 112.4 MB |
| Unique views | 390 | 73 |
| Unique downloads | 47 | 10 |
Indexed in
- Publication date:
- February 23, 2022
- DOI:
-
- Related identifiers:
- Supplement to
- License (for files):
- Other (Open)