Research Staff

Contact Details Affiliation: School of Engineering E-mail: B dot Onat at warwick dot ac dot uk Office: D215 Phone: +44 (0)24 765 23838 https://orcid.org/0000-0002-5580-1978

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

• 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)

Interatomic Potentials

Access my OpenKIM developer site

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.

  OpenKIM Website.

Code Developments

Current Projects:

DescriptorZoo : Framework to access various atomic environment descriptors and descriptor analyse tools.

See all other current developments at my GitHub account.

Codes at NOMAD:

Development of parsers for Gromacs, Amber, CHARMM, NAMD, GROMOS, and Tinker for NOMAD Archive:

• 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:

MDDataAccess: nomad-lab/python-common/md_data_access

SmartParser: nomad-lab/python-common/smart_parser

MetaInfoStorage: nomad-lab/python-common/metainfo_storage

Python wrapper for VMD Molfile plugins: Pymolfile

Projects

• NOMAD Centre of Excellence