A versatile and interactive package for solving crystal structures from powder diffraction data

A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Compare optimized geometries and energies from various force fields with respect to a QM reference.

Molecular structure optimizer

Make Zotero effective for us LaTeX holdouts

Geometry optimization code that includes the TRIC coordinate system

A data set of 20 million calculated off-equilibrium conformations for organic molecules

Code and resources for the EPSRC BioSimSpace project.

Scikit-learn tutorial at SciPy2016

The "Python Machine Learning (1st edition)" book code repository and info resource

Materials for my scikit-learn tutorial

Python coded examples and documentation of machine learning algorithms.

aka "Bayesian Methods for Hackers": An introduction to Bayesian methods + probabilistic programming with a computation/understanding-first, mathematics-second point of view. All in pure Python ;)

For discussing and aggregating data for force field development

Datasets for open forcefield parameterization and development

Tools for open forcefield development

In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes

An open tool implementing some recommended practices for analyzing alchemical free energy calculations

An open set of tools for automating tasks relating to small molecules