TutorialsΒΆ

Mapping Materials and Molecules [(Paper link)](https://pubs.acs.org/doi/full/10.1021/acs.accounts.0c00403)

Cheng B, Griffiths RR, Wengert S, Kunkel C, Stenczel T, Zhu B, Deringer VL, Bernstein N, Margraf JT, Reuter K, Csanyi G. Mapping Materials and Molecules. Accounts of Chemical Research. 2020 Aug 14:12697-705.

This tutorial style paper covers:

  • A concise summary of the theory of representing chemical environments, an a simple yet practical conceptual approach for generating structure maps in a generic and automated manner.

  • Several illustrative examples on mapping material and chemical datasets, including crystalline and amorphous materials, interfaces, and organic molecules. The datasets of these examples are in this [repo](https://github.com/BingqingCheng/Mapping-the-space-of-materials-and-molecules).

  • Snippets of asap commands that were used to analyze the examples and make figures.

Note

Tutorials to be added.