niklasbt's Stars
just-the-docs/just-the-docs
A modern, high customizable, responsive Jekyll theme for documentation with built-in search.
automeris-io/WebPlotDigitizer
Computer vision assisted tool to extract numerical data from plot images.
bayesoptbook/bayesoptbook.github.io
Companion webpage for the book "Bayesian Optimization" by Roman Garnett
whitead/dmol-book
Deep learning for molecules and materials book
MolSSI/cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
choderalab/software-development
A primer on software development best practices for computational chemistry
albarji/proxTV
Matlab and Python toolbox for fast Total Variation proximity operators
hotoo/markline
:m: Timeline via Markdown.
aiqm/ANI1x_datasets
The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
wojdyr/debyer
Debye's scattering equation & other analysis of atomistic models.
larsmans/pylbfgs
Python/Cython wrapper for liblbfgs
bachiraoun/fullrmc
It's a Reverse Monte Carlo (RMC) package, designed with Artificial intelligence and Reinforcement Machine Learning algorithms to solve atomic/molecular model structure by moving its atoms positions until they have the greatest consistency with a set of experimental data and definitions.
CCQC/janus
Python library for adaptive QM/MM methods
ajfisch/mit_deeplearning_bootcamp
Resources for Programming Tutorials
diffpy/add2019-diffpy-cmi
DiffPy-CMI tutorial files for the ADD2019 workshop, ILL, Grenoble
thesketh/Tachyon
Tachyon library, written by John Stone
Romit-Maulik/UChicago_SummerSchool_2022
Notebooks for UChicago Data Science Summer School lecture
ameyyadav09/supervisedLearning
A repo that holds the contents of the Supervised Learning course
sukolsak/molrender3d
Create macromolecular images and 3D models
ur-whitelab/whitelab-slides
Our reveal.js slide template