Hacking Materials
Research Group

computational materials science at berkeley lab

About Us

Led by Dr. Anubhav Jain and based in Berkeley, California (near San Francisco), the Hacking Materials group builds and applies theory, high performance computing, and AI to accelerate the discovery, design, and synthesis of energy-relevant materials. We develop community data and software infrastructure, collaborate closely with experimental and autonomous labs to translate computational hypotheses into synthesized materials and validated measurements, and use large-scale literature and database mining to guide data-driven research. Current research areas include:

  • The Materials Project - open-access computed materials property data and analysis tools that support data-driven materials design
  • FORUM-AI - an open-source, agentic AI platform for materials science that orchestrates reasoning agents across literature, databases, large-scale simulations, and robotic experiments
  • Data-driven synthesis science - combining NLP-driven extraction of synthesis knowledge with modeling, characterization, and autonomous experimentation to learn and suggest inorganic synthesis pathways
  • DuraMAT data and analytics - PV module durability and degradation research with an emphasis onreliability-focused data science
  • Open-source software for high-throughput materials workflows and crystal-structure analysis (for example pymatgen, FireWorks, atomate2, and related tools)
Members of the Hacking Materials group at LBNL (2023)

Latest Updates & Opportunities

All job opportunities will be posted on Bluesky, X, and LinkedIn. Please check there if you are interested in job opportunities!

If you are an admitted UC Berkeley PhD candidate, please reach out directly regarding graduate researcher positions. Please note that we cannot host PhD students other than admitted students to UC Berkeley.

If you're curious about what it is like to work in our group, please review our group handbook.

Anubhav hosts tutorials, lectures, and other materials online on YouTube.

Publications

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

Team

Alumni