Anubhav Jain

Anubhav Jain

Chemist Staff Scientist/Engineer
(510) 486-6894


Anubhav Jain is a Staff 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, a DOE Early Career Award, and a Berkeley Lab Director's Award for Early Scientific Achievement.

At LBL, Anubhav works in new materials discovery and design using a mix of theory, computation, and data mining. He serves as the Associate Director and 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 over 200,000 registered users from all over the world. Anubhav also serves as part of the central leadership team as well as the data core objective 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 using natural language processing to extract data from the scientific literature, new catalysts for oxyanion removal from water, new mechanisms for thermal energy storage, thermoelectric materials, and machine-learning representations of crystal structure and band structure.

Anubhav is the primary author of several software libraries including 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.

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


Early Scientific Career Award: Anubhav Jain -  November 18th 2021

For interdisciplinary work in developing software tools and techniques that have made it possible for research groups worldwide to design new functional materials for energy applications through computational screening, and for pioneering work in the field of materials informatics.

DOE Early Career Research Program Award -  May 06th 2015

Lawrence Berkeley National Laboratory’s (Berkeley Lab’s) Anubhav Jain received a $2.5 million financial award from the Early Career Research Program managed by the U.S. Department of Energy’s Office of Science. Jain is a Research Scientist/Chemist in Berkeley Lab’s Environmental Technology Area (ETA), where he focuses on new materials discovery using high-throughput computations. He won the award for his project, “Unraveling Principles for Targeted Band Structure Design Using High‐Throughput Computation with Application to Thermoelectrics Materials Discovery.”