The Computational Chemical Sciences (CCS) Initiative supports the development of open-source software packages enabling advanced computations spanning from high-level electronic structure calculations over molecular simulations to machine learning. The software will be designed to take advantage of current petascale and future exascale computing resources.
Predicted Nanoporous Material Structures are databases of predicted crystal structures (COFs, PPNs, etc.) which resulted from projects investigated under the NMGC funding (among others). The structures are shared in the form of crystallographical information file (.CIF) archives.
The Quantum Metal–Organic Framework (QMOF) database contains quantum-chemical properties for over 14,000 experimental MOF crystal structures, computed using periodic density functional theory calculations.
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