oqmd.org

OQMD

The Open Quantum Materials Database. OQMD v1.1 is out! OQMD v1.1 has been released! The database now contains 471857. Entries. In addition, calculations of new structures are constantly ongoing! Recently added compounds include: EuPaBe. Welcome to the Open Quantum Materials Database. For materials by composition,. Phase diagrams using the thermochemical data in OQMD,. Ground state compounds at any composition,. Crystal structures, or. The entire database (and the API) for your own use!

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OQMD | oqmd.org Reviews

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The Open Quantum Materials Database. OQMD v1.1 is out! OQMD v1.1 has been released! The database now contains 471857. Entries. In addition, calculations of new structures are constantly ongoing! Recently added compounds include: EuPaBe. Welcome to the Open Quantum Materials Database. For materials by composition,. Phase diagrams using the thermochemical data in OQMD,. Ground state compounds at any composition,. Crystal structures, or. The entire database (and the API) for your own use!

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4 gclp

5 phase diagrams

6 visualize

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8 dft settings

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10 structure sources

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OQMD | oqmd.org Reviews

https://oqmd.org

The Open Quantum Materials Database. OQMD v1.1 is out! OQMD v1.1 has been released! The database now contains 471857. Entries. In addition, calculations of new structures are constantly ongoing! Recently added compounds include: EuPaBe. Welcome to the Open Quantum Materials Database. For materials by composition,. Phase diagrams using the thermochemical data in OQMD,. Ground state compounds at any composition,. Crystal structures, or. The entire database (and the API) for your own use!

INTERNAL PAGES

oqmd.org

1

OQMD | Documentation - VASP

http://www.oqmd.org/documentation/publications

An Open Quantum Materials Database. Settings employed in our DFT calculations. Sources of structures in the OQMD. Publications using the OQMD. If you are using results from this website, please reference this work:. Saal, J. E., Kirklin, S., Aykol, M., Meredig, B. and Wolverton, C. "Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)." JOM. 1501 1509 (2013). Link. A list of publications utilizing this work:. Contact us by e-mail.

2

OQMD | The Open Quantum Materials Database

http://www.oqmd.org/analysis

An Open Quantum Materials Database. Visualize a crystal structure. Contact us by e-mail. If you are using any results from this website, please reference this work as shown here.

3

OQMD | The Open Quantum Materials Database

http://www.oqmd.org/analysis/visualize

An Open Quantum Materials Database. Copy and paste your own structure data, in any format readable by JSMol into the text box below for quick visualization. Contact us by e-mail. If you are using any results from this website, please reference this work as shown here.

4

qmpy — qmpy 0.4.8 documentation

http://www.oqmd.org/static/docs/index.html

Qmpy 0.4.8 documentation. Qmpy is the backend responsible for creating and running the Open Quantum Materials Database ( http:/ oqmd.org. The OQMD is a project created in Chris Wolverton’s group at Northwestern University ( http:/ wolverton.northwestern.edu. Setting up the database. Grand Canonical Linear Programming. Identification of FCC decortations. Deviation from Vagard’s Law. Issue Tracker: http:/ github.com/wolverton-research-group/qmpy/issues. The project is licensed under the MIT license.

5

OQMD | Documentation - VASP

http://www.oqmd.org/documentation/overview

An Open Quantum Materials Database. Settings employed in our DFT calculations. Sources of structures in the OQMD. Publications using the OQMD. The OQMD is developed and maintained by members of the Wolverton Research Group. At Northwestern University. The primary developer of the OQMD is Scott Kirklin. With continuing mainintance by Logan Ward. And with help from James Saal. Major users of the OQMD include Jeff Doak. Contact us by e-mail.

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wolverton.northwestern.edu

Resources - Wolverton Research Group

http://wolverton.northwestern.edu/resources

The Open Quantum Materials Database (OQMD). Presentation style guide, Logos. Getting Started with VASP. For a few common codes. A short course in system administration. Introduction to System Administration. Slightly Tougher System Administration. Hard and Complicated System Administration.

wolverton.northwestern.edu

News - Wolverton Research Group

http://wolverton.northwestern.edu/news

The Open Quantum Materials Database (OQMD). Tony and colleagues make the cover of Chemistry of Materials with new paper on High-Throughput Screening of Perovskites for Thermochemical Water Splitting. Posted Sep 6, 2016, 12:29 PM. AA Emery, JE Saal, S Kirklin, VI Hegde, C Wolverton. High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications. 16),pp 5621 5634. Two new papers published on Atomistic Machine Learning. Posted Sep 6, 2016, 12:08 PM. 2016 2, 16028.

wolverton.northwestern.edu

New Paper on Cathode Coatings for Lithium-Ion Batteries - Wolverton Research Group

http://wolverton.northwestern.edu/news/newpaperoncathodecoatingsforlithium-ionbatteries

The Open Quantum Materials Database (OQMD). New Paper on Cathode Coatings for Lithium-Ion Batteries. Posted Dec 11, 2014, 8:16 AM. By Antoine Emery [ updated Jun 13, 2015, 1:16 PM. M Aykol, S Kirklin and C Wolverton. Thermodynamic Aspects of Cathode Coatings for Lithium-Ion Batteries. Advanced Energy Materials 4 (2014) 1400690.

wolverton.northwestern.edu

New Paper in Physical Review B - Wolverton Research Group

http://wolverton.northwestern.edu/news/newpaperinphysicalreviewb

The Open Quantum Materials Database (OQMD). New Paper in Physical Review B. Posted Sep 2, 2014, 1:28 PM. By Antoine Emery [ updated Jun 13, 2015, 1:16 PM. M Aykol and C Wolverton. Local environment dependent GGA U method for accurate thermochemistry of transition metal compounds. Physical Review B 90, 115105 (2014).

wolverton.northwestern.edu

Members - Wolverton Research Group

http://wolverton.northwestern.edu/members

The Open Quantum Materials Database (OQMD). The members of the Wolverton Research Group come from many backgrounds including Materials Science, Physics, Chemistry, Mechanical Engineering, and Mathematics. Vinay I. Hegde. Jeff W. Doak.

wolverton.northwestern.edu

Computational Resources - Wolverton Research Group

http://wolverton.northwestern.edu/computational-resources

The Open Quantum Materials Database (OQMD). High Performance Computing Access. Quest: Northwestern's High Performance Computing System. NERSC: National Energy Research Scientific Computing Center. High Performance Computing Access. Number of nodes: 21. CPU model name: Hexacore Intel Westmere Xeon processors. Number of cores per node: 12. Operating system: Red Hat Enterprise 6.4. Job scheduler : Moab. Wolverton research group has four linux clusters from Microway. Number of nodes: 36. Number of nodes: 36.

wolverton.northwestern.edu

Two Qualifiers in One Day! - Wolverton Research Group

http://wolverton.northwestern.edu/news/twoqualifiersinoneday

The Open Quantum Materials Database (OQMD). Two Qualifiers in One Day! Posted Mar 6, 2015, 3:54 PM. By Antoine Emery [ updated Jun 13, 2015, 1:16 PM. Congratulations to Kyoungdoc Kim and Soo Kim for passing their qualifying exams!

wolverton.northwestern.edu

Murat Wins Hilliard Symposium Award - Wolverton Research Group

http://wolverton.northwestern.edu/news/muratwinshilliardsymposiumaward

The Open Quantum Materials Database (OQMD). Murat Wins Hilliard Symposium Award. Posted May 20, 2015, 6:32 PM. By Antoine Emery [ updated Jun 13, 2015, 1:16 PM. He took the second place for his oral presentation. Congratulation!

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oqmd.org

OQMD

The Open Quantum Materials Database. OQMD v1.1 is out! OQMD v1.1 has been released! The database now contains 471857. Entries. In addition, calculations of new structures are constantly ongoing! Recently added compounds include: EuPaBe. Welcome to the Open Quantum Materials Database. For materials by composition,. Phase diagrams using the thermochemical data in OQMD,. Ground state compounds at any composition,. Crystal structures, or. The entire database (and the API) for your own use!

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