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awesome-chemistry-datasets
overview of datasets for ML in chemistrygptchem
mofdscribe
An ecosystem for digital reticular chemistrypyepal
Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.mofchecker
Basic sanity checks for MOFs.moffragmentor
Split a MOF into its building blocks.ml_molsim
Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)structuregraph-helpers
Helpers for working with pymatgen structure graphs.element-coder
Encode chemical elements numerically and decode numerical representations of elements.webmofchecker
Web app and API for the mofchecker toolprisma-adosorbaphore
oximachine_featurizer
featurizing MOFs for the oximachineaeml
learn_mof_ox_state
oximachinetool
cif_check
Check crystal structuresmolsim-ml-code-examples
Code examples used in the ML course of the MolSim winterschoolgptchem-matbench
Running gptchem on the matbench tasksgpt3forchem
pyprocessta
Python process timeseries analysiswater_isotherm_workchains
AiiDA workchains for (water) adsorption isothermsmofcolorizer
colorcal
JS package to perform (semi)-automatic color calibrationkjappelbaum.github.io
structure_comp
Python package for removal of duplicates in (solid state) structural databasesplotutils
mofdscribe-schema
yscrambler
selfies_ga_nn_replication
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