Hacking Materials
Research Group

computational materials science at berkeley lab

About Us

Led by Dr. Anubhav Jain and located in Berkeley, California (just outside of San Francisco), the Hacking Materials group at LBNL leverages advances in theoretical materials science, supercomputing, and informatics to understand and design new materials for renewable energy applications. We work closely with experimental groups to bring materials from the computer to the laboratory and have a track record of success in the design of Li ion battery electrode materials and bulk thermoelectrics.


To browse our publications, please visit Google Scholar or ResearchGate.


Computational design of functional materials

We specialize in using computational techniques (particularly density functional theory) towards the discovery and design of new materials for renewable energy applications. We have previously applied computation and theory to develop experimentally-validated battery materials, carbon capture materials, and thermoelectric materials.

High-throughput computing and informatics

We use large supercomputing resources to generate very large theoretical data sets on materials using "high-thoughput" computing. These data sets, which are difficult or impossible to obtain by traditional means, help us understand trade-offs and construct design rules for developing new chemical compounds through the application of data mining and statistical learning techniques.

Open data and software

We build state-of-the-art software tools to transform the way that research is done and share these tools openly with the research community. Major projects include our collaborative efforts in building the Materials Project database and our lead effort on the FireWorks software for scientific workflows and the atomate software for materials science calculation recipes.


Anubhav Jain

Group Lead

Alireza Faghaninia

Postdoctoral Scholar
Thermoelectrics discovery

Nils Zimmermann

Postdoctoral Scholar
Materials Data Mining

Ben Ellis

Postdoctoral Scholar
Solar Data Mining

Peiyuan Yu

Postdoctoral Scholar
Molecular Thermal Storage

Qi Wang

Postdoctoral Affiliate Researcher
Data-mined atomistic potentials

Leigh Weston

Postdoctoral Scholar
Text mining

Alexander Dunn

Graduate Student Researcher
High-throughput calculation & data mining

Michael Kim

Undergraduate Researcher
Solar data mining

Hillary Pan

Undergraduate Researcher
Crystalline materials data mining

Jason Frost

Undergraduate Researcher
Electron Transport Models


Saurabh Bajaj

Postdoctoral Associate
→Data Engineer, Citrine Informatics


Sayan Rowchowdhury

Undergraduate Researcher
→(PhD candidate, Duke University)


Joining our group

There are currently no positions available in the group.

Current graduate students who are U.S. citizens can spend 3-12 months with us (funded) through the DOE SCGSR program. Application due date is May 15, 2018. Contact us if you are planning to apply for our lab, but check the eligibility requirements first!

If you'd like to be notified of new openings, one option is to subscribe to our Twitter feed. Tweets about job openings begin with the word "Announcement" and are deleted once the position is filled.

If you're curious about what it is like to work in our group, you might consider reviewing our group handbook.

Explore what's new.

Publication Tweets

Read bite-sized paper summaries.

Open-source software

Clone/fork from our Github page.

Presentation slides

Review our presentation slides.


Read the HackingMaterials blog.