A build recipe for Multiwfn on MacOS

Zero-ETL, infinite possibilities. Live query APIs, code & more with SQL. No DB required.

🦄 Record your terminal and generate animated gif images or share a web player

Many-body dispersion library

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Library for Bayesian error estimation functionals for use in density functional theory codes

Markdown extension: a classier syntax for admonitions

A comprehensive guide to the tools used in ComCatLab

hatch-action

An open source Python framework for transition interface and path sampling calculations.

Linter for Zotero. A plugin for Zotero to format item metadata. Shortcut to set title rich text; set journal abbreviations, university places, and item languages, etc; detect duplicate items.

A fortran package and library for continuum embedding calculations in materials and molecules

The Devil in the Details: A Tutorial Review on Some Undervalued Aspects of Density Functional Theory Calculations

Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics

Anharmonic Lattice Dynamics

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.

Universal Transfer Learning in Porous Materials, including MOFs.

DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and rapid exploration is supported through the use of autoplotti…

A computational framework to automate point defect calculations

Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.

Tired of pushing to test your .gitlab-ci.yml?

Tensors and Dynamic neural networks in Python with strong GPU acceleration

Tools related to IR spectra calculation in the doubly-harmonic approximation

ORB forcefield models from Orbital Materials

Markdown lint tool

[ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation

A modular framework for neural networks with Euclidean symmetry