matgenb – Generating surface slabs and Wulff shapes

Richard Tran has written an excellent Jupyter notebook on how you can use pymatgen to automatically generate surface slabs and analyzing calculated surface energies to construct the Wulff shape. Check it out here.

Thermodynamic scale of inorganic crystalline metastability

Prof Ong is a co-author on a recent article in Science Advances on the thermodynamic scale of inorganic crystalline metastability. This article uses the Materials Project, its API and pymatgen to perform a large-scale data-mining study of the thermodynamic scale of metastability for 29,902 observed inorganic crystalline phases. Press release is available on EurekAlert.

Pymatgen – 7th most downloaded article of 2013

Our paper on “Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis” is the seventh most downloaded article of 2013 in Computational Materials Science! Check it out here.