Published October 1, 2021
| Version v2.0
Software
Open
SMTG-UCL/surfaxe: v2.0
- 1. Imperial College London
- 2. @WMD-group @SMTG-UCL
- 3. UIUC
Description
Various improvements to the code including but not limited to:
- Improved generation of slabs: one function does it all - slabs up to maximum Miller index, one or more specified hkl; it now also supports the frozen-core slab model and saves the created structures to a json file with relevant metadata; has better support for custom VASP input sets
- Additional convergence tools: Fiorentini-Methessel and Boettger surface energies calculated automatically with new electrostatic potential tools added; added parsing of structures and bond lengths for convergence
- Clearer and more intuitive plotting for surface energies
- Expanded tutorials
Files
SMTG-UCL/surfaxe-v2.0.zip
Files
(22.8 MB)
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Additional details
Related works
- Is supplement to
- https://github.com/SMTG-UCL/surfaxe/tree/v2.0 (URL)