https://github.com/toastisme/mb_crystal

Methods to generate crystal objects consisting of many-body terms to use as a basis of generating fragment-based energy models.
https://github.com/toastisme/mb_crystal

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Methods to generate crystal objects consisting of many-body terms to use as a basis of generating fragment-based energy models.

• Host: GitHub
• URL: https://github.com/toastisme/mb_crystal
• Owner: toastisme
• Created: 2020-11-11T16:06:05.000Z (about 4 years ago)
• Default Branch: master
• Last Pushed: 2020-11-11T22:18:23.000Z (about 4 years ago)
• Last Synced: 2024-11-10T17:51:47.079Z (2 months ago)
• Language: Python
• Size: 25.4 KB
• Stars: 0
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

        
# mb_crystal

Methods to generate crystal objects consisting of many-body terms to use as a basis of generating fragment-based energy models, and methods to generate symmetry functions based on the [ANI-1 modification](https://pubs.rsc.org/en/content/articlelanding/2017/sc/c6sc05720a#!divAbstract) to the [Behler descriptor](https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.98.146401).

**Software Requirements**

- [CSPy - currently closed source](https://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b01112)

- [DMACRYS / Neighcrys](http://www.chem.ucl.ac.uk/cposs/dmacrys/index.html)

- [GDMA](http://www-stone.ch.cam.ac.uk/pub/gdma/)

**Notes**

mb_crystal_optimiser not properly tested.