uOttawa Woo Lab
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- GALP Public
GALA is an automated tool that identifies and fits guest binding sites from GCMC probability distributions in porous materials.
uowoolab/GALP’s past year of commit activity - raspa3-cube-to-pymatgen Public
A lightweight Python tool to convert RASPA-3 density grid cube files into conventional Gaussian cube files compatible with pymatgen and other standard volumetric data readers.
uowoolab/raspa3-cube-to-pymatgen’s past year of commit activity - SETC-GAT Public
Classify errors (i.e. relating to protons, charge, disorder) in periodic crystal structures, primarily metal-organic frameworks (MOF).
uowoolab/SETC-GAT’s past year of commit activity - MEPO-ML Public
A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.
uowoolab/MEPO-ML’s past year of commit activity - DeepAPD Public
A graph neural network model for predicting adsorbate probability distributions in MOFs
uowoolab/DeepAPD’s past year of commit activity - FastMC-1.4.0 Public
uowoolab/FastMC-1.4.0’s past year of commit activity - MOSAEC-DB Public
Compilation of code employed in the construction and analysis of the MOSAEC database.
uowoolab/MOSAEC-DB’s past year of commit activity - SAMOSA Public
Structural Activation via Metal Oxidation State Analysis. A solvent removal protocol generating activated crystal structures from experimental crystallographic information.
uowoolab/SAMOSA’s past year of commit activity
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