Affiliation: School of Engineering
E-mail: B dot Onat at warwick dot ac dot uk
Phone: +44 (0)24 765 23838
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.
- Sensitivity and dimensionality of atomic environment representations used for machine learning interatomic potentials
Berk Onat, Christoph Ortner, and James R. Kermode, J. Chem. Phys., 153, 144106 (2020), 10.1063/5.0016005
- Insights into the Emerging Networks of Voids in Simulated Supercooled Water
Narjes Ansari, Berk Onat, Gabriele C. Sosso, and Ali Hassanali, J. Phys. Chem. B , 124, 11, 2180–2190 (2020)
- Implanted neural network potentials: Application to Li-Si alloys
Berk Onat, Ekin D. Cubuk, Brad D. Malone, and Efthimios Kaxiras, Phys. Rev. B 97, 094106 (2018)
See my profile on the OpenKIM Directory of Interatomic Model Developers.
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.
See all current developments at my GitHub account.
Codes at NOMAD:
- Gromos parser: nomad-lab/parser-gromacs
- Amber parser: nomad-lab/parser-amber
- CHARMM parser: nomad-lab/parser-charmm
- NAMD parser: nomad-lab/parser-namd
- GROMOS parser: nomad-lab/parser-gromos
- Tinker parser: nomad-lab/parser-tinker
NOMAD parser for OpenKIM repository: nomad-lab/parser-openkim
Developments on NOMAD Archive framework:
Python wrapper for VMD Molfile plugins: Pymolfile