A system for rapid identification and analysis of metal-organic frameworks
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Dec 5, 2024 - C++
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mofs
Here are 12 public repositories matching this topic...
Python code to initialize adsorbates on MOFs
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May 22, 2023 - Python
An Active learning algorithm for multi-component adsorption prediction in MOF
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Sep 18, 2024 - Python
featurizing MOFs for the oximachine
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Feb 8, 2024 - Jupyter Notebook
Wrapper around the mofDB api for easy python use
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Apr 10, 2023 - Python
A code to generate MOFs structure with a specific structure design
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Jul 17, 2022 - Python
Molecular size calculations for enzyme reaction screening in metal--organic frameworks
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Feb 10, 2021 - Jupyter Notebook
Sequential design of adsorption simulation for small molecule adsorption in a MOF
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Sep 15, 2021 - Python
Molecular graph representation
rdkit orca bismuth graph-representation ase mof mofs graph-representation-learning orca-quantum-chemistry pytorch-geometric nbo materials-project metal-organic-framework molecular-property-prediction mbis mayer-bond-orders matbench nbo7 matbench-discovery pyg-benchmark
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Dec 12, 2024 - Python
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