Databases
Title Sort ascending | Summary | |
---|---|---|
QMOF Database | This database contains quantum-chemical properties for over 14,000 experimental MOF crystal structures | |
Predicted Nanoporous Material Structures | databases of predicted crystal structures |
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.
Title Sort ascending | Summary | |
---|---|---|
QMOF Database | This database contains quantum-chemical properties for over 14,000 experimental MOF crystal structures | |
Predicted Nanoporous Material Structures | databases of predicted crystal structures |
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