Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
By Shyue Ping Ong, W. Richards, Anubhav Jain, Geoffroy Hautier, M. Kocher, S. Cholia, D. Gunter, V. Chevrier, Kristin A. Persson, Gerbrand Ceder. 2012
4,050 citations recorded by the source corpus.
Subfields: Materials Chemistry, Renewable Energy, Sustainability and the Environment
How researchers see this paper
The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.
In Materials Chemistry
- Shyue Ping Ong
- Gerbrand Ceder
- Geoffroy Hautier
- Anubhav Jain
- Chi Chen
- Kristin A. Persson
- Stefano Curtarolo
- Sam Schoenholz
In Renewable Energy, Sustainability and the Environment
- Gerbrand Ceder
- Shyue Ping Ong
- Anubhav Jain
- Kristin A. Persson
- Chi Chen
- Geoffroy Hautier
- Stefano Curtarolo
- Christopher J. Bartel
Citations in the corpus
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals (2018, methodology): “The crystal data set comprises the DFT-computed energies and band gaps of 69,640 crystals from the Materials Project 15 obtained via the Python Materials Genomics ( pymatgen ) 44 interface to the Materials Application Programming Interface (API) 45 on June 1, 2018.”
- Efficient first-principles prediction of solid stability: Towards chemical accuracy (2018, methodology): “Finally, to determine whether or not a DFTrelaxed crystal structure matches the experimentally reported structure, we rely on a distortion-tolerant affine map, implemented as the StructureMatcher algorithm in the Pymatgen package.(68) All calculations are performed using the Vienna Ab Initio Simulat”
- FireWorks: a dynamic workflow system designed for high‐throughput applications (2015, methodology): “These AIMD work fl ows rely on the complementary application of Custodian [32] (http://pythonhosted.org/custodian/), an error correction framework written by the authors, to execute a graceful termination and check-pointing of a run just before the walltime, followed by the dynamic addition (Section…”
- Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites (2015, methodology): “(MP) database.[30] This is implemented using the Materials Project API and the pymatgen library, to access information on calculated crystal and electronic structure for all compounds in the database.[65] This search examines approximately 27,000 non-metallic inorganic compounds with full band struc”