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

Alex Ganose

Postdoctoral Scholar
Materials Data Mining

Qi Wang

Postdoctoral Affiliate Researcher
Materials data mining

Leigh Weston

Postdoctoral Scholar
Text mining

Peiyuan Yu

Postdoctoral Scholar
Molecular Thermal Storage

Alexander Dunn

Graduate Student Researcher
High-throughput calculation & data mining

Evan Spotte-Smith

Undergraduate Researcher
Molecular Thermal Storage

Daniel Dopp

Undergraduate Researcher
Materials Data Mining


Saurabh Bajaj

Postdoctoral Associate
→Data Engineer, Citrine Informatics


Jason Frost

Undergraduate Researcher
→Synapse Energy Economics


Sayan Rowchowdhury

Undergraduate Researcher
→PhD candidate, Duke University


Michael Kim

Undergraduate Researcher
→(continuing studies)


Julien Brenneck

Undergraduate Researcher
→(continuing studies)


Nils Zimmermann

Postdoctoral fellow


Ben Ellis

Postdoctoral Fellow
→Data Scientist, Sauce Labs


Hillary Pan

Undergraduate Researcher→PhD candidate, Cornell University


Joining our group

We are currently hiring a postdoc in the field of thermoelectrics and band structure design! To apply and for more information, go here.

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.