The Materials Project

Harnessing the power of supercomputing and state-of-the-art methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials.

pyobjcryst

Python bindings to ObjCryst++, the Object-Oriented Crystallographic Library.

The documentation for this release of pyobjcryst can be found on-line at http://diffpy.github.io/pyobjcryst.

Document can be found here: https://pyobjcryst.readthedocs.io/

Authors

pyobjcryst was written as part of the DANSE open-source project by Christopher Farrow, Pavol Juhás, and Simon J.L. Billinge. The sources are now maintained as a part of the DiffPy-CMI complex modeling initiative at the Brookhaven National Laboratory.

Further developments including the ability to index and refine powder patterns, solve and display crystal structures, using the global optimisation and least squares algorithms (see the Example notebooks) are provided by Vincent Favre-Nicolin (ESRF).

For a complete list of contributors, see https://github.com/diffpy/pyobjcryst/graphs/contributors and https://github.com/diffpy/libobjcryst/graphs/contributors.