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/cif_check
Check crystal structures
kjappelbaum/molecule-tda
A framework for using topological data analysis to extract structure/symmetry from scientific systems.
kjappelbaum/aiida-lsmo
AiiDA workflows for the LSMO laboratory at EPFL
kjappelbaum/darts
A python library for easy manipulation and forecasting of time series.
kjappelbaum/mofdscribe-schema
kjappelbaum/3dasm_course
Data-Driven Design & Analysis of Structures & Materials (3dasm)
kjappelbaum/aiida-core
The official repository for the AiiDA code
kjappelbaum/aiida-ddec
AiiDA plugin for the DDEC code
kjappelbaum/ase
kjappelbaum/bioregistry
📮 An integrative registry of biological databases, ontologies, and nomenclatures.
kjappelbaum/c6h6-deployment-test
kjappelbaum/docanalysis
Semantic analysis of text documents including sentence and paragraph splitting
kjappelbaum/eln-docs
Documentation of ELN
kjappelbaum/fastcore
Python supercharged for the fastai library
kjappelbaum/m3gnet
Universal material graph interatomic potential with three-body interactions
kjappelbaum/matbench-genmetrics
Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
kjappelbaum/ml-cookiecutter
kjappelbaum/molfeat
kjappelbaum/PapersBot
Read journal RSS feeds and tweet selected entries
kjappelbaum/petermr
discussions on any of the petermr repos and related topics
kjappelbaum/pl_cross
kjappelbaum/pygetpapers
a Python version of getpapers
kjappelbaum/roc-eln-docker
kjappelbaum/sciris
Flexible user interface for scientific simulations
kjappelbaum/script-commands
Script Commands let you tailor Raycast to your needs. Think of them as little productivity boosts throughout your day.
kjappelbaum/sphinx-book-theme
A clean book theme for scientific explanations and documentation with Sphinx
kjappelbaum/structuregraph-helpers-feedstock
A conda-smithy repository for structuregraph-helpers.
kjappelbaum/test-auto-pr
kjappelbaum/tga-spectrum
kjappelbaum/xtal2png
Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.