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. We currently work mainly on thermoelectric materials, thermal storage materials, and data analytics for solar installations. In the past, we have studied Li ion battery electrode materials.


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 are actively working on new materials for thermoelectrics and thermal storage applications and previously applied computation and theory to develop experimentally-validated battery materials and carbon capture 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

Alex Ganose

Postdoctoral Scholar
Materials Data Mining

Todd Karin

Postdoctoral Scholar
Solar data analytics

Junsoo Park

Postdoctoral scholar
Thermoelectrics design

Alexander Dunn

Graduate Student Researcher
High-throughput calculation & data mining

Viktoriia Baibakova

Graduate Student Researcher
Natural Language Processing

Xin Chen

Graduate Student Researcher
Image analysis

Matt Zhou

Undergraduate Researcher
Materials dashboards

Arsineh Apelian

Undergraduate Researcher
Electron transport models

Kevin Yang

Undergraduate Researcher
Text mining


Saurabh Bajaj

→Data Engineer, Citrine Informatics


Jason Frost

→Synapse Energy Economics


Sayan Rowchowdhury

→PhD candidate, Duke University


Michael Kim

→(continuing studies)


Julien Brenneck

→(continuing studies)


Nils Zimmermann



Ben Ellis

→Data Scientist, Sauce Labs


Hillary Pan

→PhD candidate, Cornell University


Alireza Faghaninia

→Data Scientist, Credit Karma


Daniel Dopp

→(continuing studies)


Peiyuan Yu

→Professor, SUSTech Shenzhen


Samy Cherfaoui



Evan Spotte-Smith

→PhD Candidate, UC Berkeley


Rees Chang

→(continuing studies)


Qi Wang

Postdoc Affiliate
→Postdoc, Johns Hopkins


Leigh Weston

→Machine learning scientist, Medium


Avni Singhal

Undergraduate Researcher
→(continuing studies)


Joining our group

There are currently no positions available in the group.

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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.