Anubhav Jain

Anubhav Jain
Chemist Research Scientist/Engineer
(510) 486-6894

Anubhav Jain is a Research Scientist/Chemist focusing on new materials discovery using high-throughput computations. He received his B.E. in Applied & Engineering Physics from Cornell University and his PhD from the Massachusetts Institute of Technology under the supervision of Gerbrand Ceder. He is a recipient of the DOE Computational Science Graduate Fellowship and the Luis W. Alvarez Postdoctoral Fellowship, and a DOE Early Career Award.

At LBL, Anubhav works in new materials discovery and design using a mix of theory, computation, and data mining. He serves as a thrust lead for the Materials Project, a multi-institution effort to accelerate materials discovery by computing the properties of all known inorganic properties. This is achieved by automating first-principles calculations on a massive scale at DOE supercomputing centers. The Materials Project currently serves almost 30,000 registered users from all over the world. Anubhav also serves as a data capability lead for the Durable Materials (DuraMat) consortium where he works on analyzing a wide array of solar photovoltaic data sets. Anubhav's other research interests include Li-ion and multivalent batteries, thermoelectric materials, and machine-learning representations of crystal structure and band structure.

Anubhav is the primary author of the FireWorks code for automating calculations at supercomputing centers, the atomate code for materials science simulation strategies, and the matminer code for materials data mining. These are all available open-source at

Further information can be found at his research group web site:

Notable Seminars

  1. DFT and Materials Informatics: Finding the 'needle in the haystack'
    CAMD Summer School, August 2012, Lyngby, Denmark
  2. Is it possible to design safe, high-voltage cathodes? An investigation with high-throughput computing
    Electrochemical Society Spring Meeting, May 2012, Seattle, WA
  3. The Materials Project: A Public Materials Database and its Application to Lithium Ion Battery Cathode Design
    American Chemical Society Spring Meeting, March 2012, San Diego, CA
  4. High-Throughput Materials Design: DFT Calculations on All Reported Crystal Structures and Beyond
    Centre Européen de Calcul Atomique et Moléculaire (CECAM), May 2011, Lausanne, Switzerland