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.

Publications

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

RESEARCH

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.

Team

Anubhav Jain

Group Lead

Alex Ganose

Postdoctoral Scholar
Materials Data Mining

Todd Karin

Postdoctoral Scholar
Solar data analytics

Qi Wang

Postdoctoral Affiliate Researcher
Materials data mining

Leigh Weston

Postdoctoral Scholar
Text mining

Junsoo Park

Postdoctoral scholar
Thermoelectrics design

Alexander Dunn

Graduate Student Researcher
High-throughput calculation & data mining

Matt Zhou

Undergraduate Researcher
Materials dashboards

Kevin Yang

Undergraduate Researcher
Text mining

Avni Singhal

Undergraduate Researcher
Solar data mining

Samy Cherfaoui

Undergraduate Researcher
Materials data mining

Evan Spotte-Smith

Undergraduate Researcher
Molecular Thermal Storage

Rees Chang

Undergraduate Researcher
Thermal conductivity calculations

Alumni

Saurabh Bajaj

Postdoc
→Data Engineer, Citrine Informatics

 
 

Jason Frost

Undergraduate
→Synapse Energy Economics

 
 

Sayan Rowchowdhury

Undergraduate
→PhD candidate, Duke University

 
 

Michael Kim

Undergraduate
→(continuing studies)

 
 

Julien Brenneck

Undergraduate
→(continuing studies)

 
 

Nils Zimmermann

Postdoc


 
 

Ben Ellis

Postdoc
→Data Scientist, Sauce Labs

 
 

Hillary Pan

Undergraduate
→PhD candidate, Cornell University

 
 

Alireza Faghaninia

Postdoc
→Data Scientist, Credit Karma

 
 

Daniel Dopp

Undergraduate
→(continuing studies)

 
 

Peiyuan Yu

Postdoc
→Professor

 
 

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.

Blog

Read the HackingMaterials blog.