MatID

MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers in the automated analysis and labeling of atomistic datasets.

Capabilities at a Glance

With MatID you can:

• Automatically analyze structural features in a dataset

• Automatically classify atomic geometries into different structural classes

• Automatically identify outlier atoms such as adsorbates in surfaces geometries (tutorial in development)

• Determine the dimensionality of an atomistic object

• Analyze symmetry properties of 3D structures

Check the tutorials to see more information.

Go Deeper

Documentation for the source code can be found here. The full source code with examples and regression tests can be explored at github.

Cite

If you found MatID useful in your research, please cite: Himanen, L. and Rinke, P. and Foster, A. S., Materials structure genealogy and high-throughput topological classification of surfaces and 2D materials, npj Comput. Mater. 4, 52, (2018)

BibTex entry:

@article{matid,
   author = {Himanen, Lauri and Rinke, Patrick and Foster, Adam Stuart},
   title = {{Materials structure genealogy and high-throughput topological classification of surfaces and 2D materials}},
   journal = {npj Computational Materials},
   volume = {4},
   number = {52},
   year = {2018}
   publisher = {Springer US},
   doi = {10.1038/s41524-018-0107-6},
   url = {http://www.nature.com/articles/s41524-018-0107-6},
}