niklasbt

niklasbt's Stars

• just-the-docs/just-the-docs

  A modern, high customizable, responsive Jekyll theme for documentation with built-in search.

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• automeris-io/WebPlotDigitizer

  Computer vision assisted tool to extract numerical data from plot images.

  Language:JavaScript2.6k73273359

• bayesoptbook/bayesoptbook.github.io

  Companion webpage for the book "Bayesian Optimization" by Roman Garnett

  Language:HTML865245442

• whitead/dmol-book

  Deep learning for molecules and materials book

  Language:Jupyter Notebook60716158120

• MolSSI/cookiecutter-cms

  Python-centric Cookiecutter for Molecular Computational Chemistry Packages

  Language:Python380268789

• choderalab/software-development

  A primer on software development best practices for computational chemistry

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• albarji/proxTV

  Matlab and Python toolbox for fast Total Variation proximity operators

  Language:C++220143358

• hotoo/markline

  :m: Timeline via Markdown.

  Language:JavaScript1629199

• aiqm/ANI1x_datasets

  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.

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• wojdyr/debyer

  Debye's scattering equation & other analysis of atomistic models.

  Language:C++499518

• larsmans/pylbfgs

  Python/Cython wrapper for liblbfgs

  Language:C444738

• 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.

  Language:Python307018

• CCQC/janus

  Python library for adaptive QM/MM methods

  Language:Python26539

• ajfisch/mit_deeplearning_bootcamp

  Resources for Programming Tutorials

  Language:OpenEdge ABL134017

• diffpy/add2019-diffpy-cmi

  DiffPy-CMI tutorial files for the ADD2019 workshop, ILL, Grenoble

  Language:Jupyter Notebook114110

• thesketh/Tachyon

  Tachyon library, written by John Stone

  Language:C102

• Romit-Maulik/UChicago_SummerSchool_2022

  Notebooks for UChicago Data Science Summer School lecture

  Language:Jupyter Notebook7101

• ameyyadav09/supervisedLearning

  A repo that holds the contents of the Supervised Learning course

  Language:Jupyter Notebook61010

• sukolsak/molrender3d

  Create macromolecular images and 3D models

  Language:TypeScript31

• ur-whitelab/whitelab-slides

  Our reveal.js slide template

  Language:CSS3301