Contact Information

Scientific Computing Group
Computational Research Division
Lawrence Berkeley National Laboratory
One Cyclotron Road, MS 50F-1650
Berkeley, CA 94720

Email: mharanczyk at lbl dot gov

Ph: 510.486.7749 / Fax: 510.486.5812

Chemical and Material Informatics Effort at the Berkeley Lab

Cheminformatics and Material Informatics are research fields focused on computational characterization, classification and screening of large molecular and material datasets. They combine aspecs of computational chemistry, applied mathematics and computer science.



Zeo++ code is released!

Our code for high-throughput characterization of porous materials, Zeo++, has been released. Please visit the Zeo++ website at www.carboncapturematerials.org/Zeo++/

Our Recent Work

Our cheminformatics screening approach to discovery of porous separation materials featured on the cover of ChemPhysChem.




Addressing challenges of identifying geometrically diverse sets of crystalline porous materials.