The first open-source agentic AI physicist, by Physical Superintelligence PBC (PSI).

A project to digitalise results from physics into Lean.

Python code of path homology and persistent path homology.

Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations

Quantum Chemistry and Computing for the Curious, published by Packt

Python tool for converting files and office documents to Markdown.

Geometry optimization code that includes the TRIC coordinate system

CELL

A code to generate atomic structure with symmetry

Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

Python package for compiling and analyzing quantum algorithms to simulate electronic structures.

A general purpose library to study vibrational problems using diffusion monte carlo

Qiskit is an open-source SDK for working with quantum computers at the level of extended quantum circuits, operators, and primitives.

Coupled-cluster package written in Python.

Molecular and crystal electromagnetic properties

Plumb a PDF for detailed information about each char, rectangle, line, et cetera — and easily extract text and tables.

Periodic table, physical constants, and molecule parsing for quantum chemistry.

Materials science with Python at the atomic-scale

⚗ A package useful for chemistry written in Python

Lean 4 programming language and theorem prover

Semi-empirical methods for PySCF

Diagrams of concepts in physics/chemistry/ML

The BHCexam document class attempts to make it easy for even a LaTeX novice to prepare exams.

JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation

Open-source library for analyzing the results produced by ABINIT

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 …

This is the official GPL repository of the yambo code