Pinned Repositories
awesome-chemistry-datasets
overview of datasets for ML in chemistry
element-coder
Encode chemical elements numerically and decode numerical representations of elements.
gptchem
ml_molsim
Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
mofchecker
Basic sanity checks for MOFs.
mofdscribe
An ecosystem for digital reticular chemistry
moffragmentor
Split a MOF into its building blocks.
pyepal
Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.
structuregraph-helpers
Helpers for working with pymatgen structure graphs.
chemnlp
ChemNLP project
kjappelbaum's Repositories
kjappelbaum/arsclassica
Classical, elegant, and automated thesis template
kjappelbaum/asetk
Toolkit using the Atomistic Simulation Environment (ASE)
kjappelbaum/Crystal_structures
A collection of crystal structures from first-principles simulations