A fast multi-ensemble MC simulator

Metropolis Monte Carlo Simulations of an Ising System in 1D and 2D via a GUI

reactive steps @ molecular dynamics

Force field for ionic liquids

Tool to build force field input files for molecular simulation

⚙️ A curated list of static analysis (SAST) tools and linters for all programming languages, config files, build tools, and more. The focus is on tools which improve code quality.

Survival analysis in Python

Liquid Electrolyte Composition Analysis

Methods for numerical differentiation of noisy data in python

Boost LaTeX typesetting efficiency with preview, compile, autocomplete, colorize, and more.

Reads Gromacs EDR file to populate a pandas dataframe

Python binding to chemfiles

binary releases of VS Code without MS branding/telemetry/licensing

Project Website: https://inkscape.org - Code Repository: https://gitlab.com/inkscape/inkscape - Draw freely. 🖌

Font renaming script for OpenType tables in CFF (.otf) and OT TrueType (.ttf) fonts

A curated list of Cheminformatics libraries and software.

😎 Awesome lists about all kinds of interesting topics

😎 A curated list of awesome Molecular Dynamics libraries, tools and software.

📓 eLabFTW is the most popular open source electronic lab notebook for research labs.

Learn regex the easy way

📚 Freely available programming books

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

flake8 plugin to validate Python docstrings as reStructuredText (RST)

Website for https://pre-commit.ci

A collection of useful .gitattributes templates

A collection of useful .gitignore templates