Our CREI has comprehensive toolset and expertise for modeling of organic and inorganic materials from large scale classical molecular dynamics to highly accurate ab initio quantum chemistry. Core facilities are consolidated as CMS Lab, whereas two other labs provide unique specialized tools: structure prediction (Artem R. Oganov) and machine-learning interatomic potentials (Alexander Shapeev).
Calculated structural, electronic, and functional properties of molecules, solids, polymers. See web interface and sample script to access data on inorganic cathodes.