Andrew-S-Rosen / QMOF

The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.
MIT License
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Some GMOFs have missing H #29

Closed Andrew-S-Rosen closed 3 years ago

Andrew-S-Rosen commented 3 years ago

Some of the GMOFs (materials with 'gmof_' in the name) have missing H atoms in the linkers or odd CN bonds. These are due to errors in the original GMOF Database. Please exercise caution when using the GMOFs until this is resolved (ETA week of 9/13).

This issue is present for v9 and v10 but will be resolved in v11.

Andrew-S-Rosen commented 3 years ago

Fixed in v11.