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/geneticalgorithm
Genetic Algorithm Package for Python
kjappelbaum/aiida-code-registry
Registry of simulation codes and computers for easy setup in AiiDA.
kjappelbaum/aiida-gaussian
AiiDA plugin for Gaussian quantum chemistry software
kjappelbaum/aiida-gudhi
AiiDA plugin for the GUDHI library for topological data analysis.
kjappelbaum/aiida-plugin-cutter
Cookie cutter recipe for AiiDA plugins.
kjappelbaum/aiidalab-epfl-lsmo
kjappelbaum/ALEPython
Python Accumulated Local Effects package
kjappelbaum/apricot
apricot implements submodular optimization for the purpose of selecting subsets of massive data sets to train machine learning models quickly.
kjappelbaum/betterbib
Update BibTeX files with info from online resources.
kjappelbaum/CausalImpact-1
An R package for causal inference in time series
kjappelbaum/covid19
Echtzeitdaten der COVID-19 Pandemie in Deutschland
kjappelbaum/cp2k_benchmark_daint
kjappelbaum/crystaltoolkit
Crystal Toolkit is an interactive web app that allows you to import, view, analyze and transform crystal structures and molecules, including a suite of reusable web components to make your own materials science web apps.
kjappelbaum/DABEST-python
Data Analysis with Bootstrapped ESTimation
kjappelbaum/global-spectral-deconvolution
Global Spectra Deconvolution + Peak optimizer
kjappelbaum/GPy
Gaussian processes framework in python
kjappelbaum/homebrew-renku
🍻 Formulae for Renku installation on MacOS
kjappelbaum/hyperopt
Distributed Asynchronous Hyperparameter Optimization in Python
kjappelbaum/hyperopt-sklearn
Hyper-parameter optimization for sklearn
kjappelbaum/imagej1
Wayne Rasband's ImageJ 1.x repository, updated once a night. To develop this code, use https://github.com/imagej/ImageJA.
kjappelbaum/latexcodec
Lexer and codec to work with LaTeX code in Python.
kjappelbaum/matminer
data mining for Materials Science
kjappelbaum/MMD-critic
kjappelbaum/mofid
A system for rapid identification and analysis of metal-organic frameworks
kjappelbaum/permutationplotter
Plots columns of a dataset - also in a permuted version.
kjappelbaum/roc-eln-config
rest-on-couch configuration for eln
kjappelbaum/sycofinder
Computes maximally diverse set of input parameters
kjappelbaum/web-mofid
Hosting the MOFid website -- update via `make github-web` in https://github.com/snurr-group/mofid
kjappelbaum/zenodo_get
Zenodo_get: Downloader for Zenodo records
kjappelbaum/zeopp_js
transpiled version of zeo++