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Kamal Choudhary (Assoc)

My research interests are focused on atomistic materials design using classical, quantum, and machine learning methods. In particular, I have developed JARVIS database and tools (https://jarvis.nist.gov/) that hosts publicly available datasets for millions of material properties.

Some of my research projects:

  • JARVIS-FF: High-throughput evaluation of force-fields used in classical molecular dynamics simulation. Link: https://jarvis.nist.gov/jarvisff/ 
  • JARVIS-DFT: High-throughput identification and characterization of two-dimensional, solar-cell, topological and high-performance materials using quantum density functional theory. Link: https://jarvis.nist.gov/jarvisdft/
  • JARVIS-ML: Classical force-field inspired descriptors (CFID) for materials, active learning, combining experiments with computational data. Link: https://jarvis.nist.gov/jarvisml
  • Development of classical force-fields using charge-optimized many body formalism and Neural-network.
  • Implementation of Artificial Intelligence  (AI) and quantum algorithm tools in Materials Science and Engineering.

Publications

Computational scanning tunneling microscope image database

Author(s)
Kamal Choudhary, Kevin Garrity, Charles Camp, Sergei Kalinin, Rama Vasudevan, Maxim Ziatdinov, Francesca Tavazza
We introduce the systematic database of scanning tunneling microscope (STM) images obtained using density functional theory (DFT) for two-dimensional (2D)

The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design

Author(s)
Kamal Choudhary, Kevin Garrity, Andrew C. Reid, Brian DeCost, Adam Biacchi, Angela R. Hight Walker, Zachary Trautt, Jason Hattrick-Simpers, Aaron Kusne, Andrea Centrone, Albert Davydov, Francesca Tavazza, Jie Jiang, Ruth Pachter, Gowoon Cheon, Evan Reed, Ankit Agrawal, Xiaofeng Qian, Vinit Sharma, Houlong Zhuang, Sergei Kalinin, Ghanshyam Pilania, Pinar Acar, Subhasish Mandal, David Vanderbilt, Karin Rabe
The Joint Automated Repository for Various Integrated Simulations (JARVIS) is an integrated infrastructure to accelerate materials discovery and design using
Created March 29, 2019, Updated June 15, 2021