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Andrew-S-Rosen / QMOF

The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.
MIT License
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Add a .csv of non-DFT property data #6

Closed Andrew-S-Rosen closed 3 years ago

Andrew-S-Rosen commented 3 years ago

It would be nice to add a .csv of additional useful info for each structure. I'm thinking the following at minimum:

  1. Is it also in the CoRE 2019 database?
  2. Dimensionality of the framework (e.g. using pymatgen's get_dimensionality_larsen())
  3. Pore-based properties (e.g. using Zeo++)
  4. Initial and final lattice constants (and volume)
  5. Chemical formula
Andrew-S-Rosen commented 3 years ago

Added in upcoming v3.