matgeniebeta

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Convert between structure file formats. Supported input formats are CIF, POSCAR, CSSR and Materials Project mson. File format is automatically detected from filename.

Output format:

Drop file(s) here

Analyze the spacegroup of a crystal structure. Supported input formats are CIF, POSCAR, CSSR and Materials Project mson. File format is automatically detected from filename. The underlying analysis algorithms are provided by the excellent spglib library.

Site tolerance (Å):

Angle tolerance (degrees):

Drop file(s) here

Compare two structures for similarity using pymatgen's powerful StructureMatcher. "Anonymous" matching performed, i.e., even structures which have different elements can be matched and the elementals mapping result will be presented. Note that structures are scaled to equal volume for matching, and default tolerances are used. Supported input formats are CIF, POSCAR, CSSR and Materials Project mson. File format is automatically detected from filename.

Drop 2-5 file(s) here

Calculate XRD pattern. Only Cu Kalpha supported right now. Supported input formats are CIF, POSCAR, CSSR and Materials Project mson. File format is automatically detected from filename.

Drop file(s) here

Generate all distinct surface slabs. Supported input formats are CIF, POSCAR, CSSR and Materials Project mson. File format is automatically detected from filename.

Miller index:

Vacuum size (Å):

Slab size (Å):

Output format:

Drop file for bulk structure here

Running pymatgen v3.6.0

About: matgenie is a materials analysis web app built on the Python Materials Genomics or pymatgen library founded by Professor Ong. It demos the most commonly used capabilities of pymatgen. Please use a relatively modern browser (e.g., recent Chrome, Safari or Firefox) supporting HTML5 for best results. For advanced usage, it is highly recommended that you install pymatgen. If you use this web app extensively in your research, please cite the following work:

Ong, S. P.; Richards, W. D.; Jain, A.; Hautier, G.; Kocher, M.; Cholia, S.; Gunter, D.; Chevrier, V. L.; Persson, K. A.; Ceder, G. Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis, Comput. Mater. Sci., 2013, 68, 314–319, doi:10.1016/j.commatsci.2012.10.028

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