Terminal-Bench-Science: Evaluating AI Agents on Complex Real-World Scientific Workflows in the Terminal

symbolic algebra for quantum many-body theories

SeQuant: Symbolic Algebra of Tensors over Operators and Scalars

Pythonic electronic structure theory.

"One thing that you can't fake is chemistry." ― Blake Shelton

Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian

davidson method with various preconditioners

DEPRECATED — migrated to isayevlab/aimnetcentral

Automated Complex Generator

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

Tool that can be used to separate layers efficiently from multilayer materials and analyze the corrugation on each layer.

Run optimizations with OpenQP MRSF and the ORCA external optimizer

General Reference Configuration Interaction package

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

Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics

PyNEB is a highly extensible nudged elastic band solver with a focus on applications to nuclear fission pathways and exit points.

optking: A molecular geometry optimization program

Computational materials design, with less code.

Quasiclassical direct dynamics program

Combining SchNet, PaiNN and SHARC – Bridging the Gap between Machine Learning and Photoinduced Dynamics

Extracts matrices from Gaussian log files and writes them to a text file.

Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)

The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.

The wfoverlap program allows for an efficient and flexible computation of many-electron wave function overlaps

Pairwise interaction segment activity coefficients, reference implementation in Python

thermochemical contributions from ORCA calculations