Dr Berk Onat
Research Staff
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Contact DetailsAffiliation: School of Engineering
E-mail: B dot Onat at warwick dot ac dot uk
Office: D215
Phone: +44 (0)24 765 23838
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Research Interests
Berk's research interests broadly lie on developing computational methods and modeling approaches using first principle calculations, molecular dynamics and machine learning to understand the nature of the materials in multi-scales. He is working with Dr James Kermode within NOMAD Center of Excellence on materials informatics. His current works are based on extending the capabilities of the NOMAD repository to harvest the data from various classical molecular dynamics codes and developing machine learning tools to analyze the resulting data.
Recent Publications
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Berk Onat, Christoph Ortner, and James R. Kermode, J. Chem. Phys., 153, 144106 (2020), -
Narjes Ansari, Berk Onat, Gabriele C. Sosso, and Ali Hassanali, J. Phys. Chem. B , 124, 11, 2180–2190 (2020) -
Berk Onat, Ekin D. Cubuk, Brad D. Malone, and Efthimios Kaxiras, Phys. Rev. B 97, 094106 (2018)
Interatomic Potentials
See my profile on the .
The Open Knowledgebase of Interatomic Models (OpenKIM) includes a repository of interatomic potentials that are exhaustively tested, tools to help select among existing potentials and develop new ones, and standard integration methods for using potentials in major simulation codes.
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Code Developments
Current Projects:
: Framework to access various atomic environment descriptors and descriptor analyse tools.
See all other current developments at .
Codes at NOMAD:
Development of parsers for , , , , , and for Archive:
- Gromos parser:
- Amber parser:
- CHARMM parser:
- NAMD parser:
- GROMOS parser:
- Tinker parser:
NOMAD parser for OpenKIM repository:
Developments on NOMAD Archive framework:
MDDataAccess:
SmartParser:
MetaInfoStorage:
Python wrapper for VMD Molfile plugins: