Starred repositories
shivupa / libcint
Forked from sunqm/libcintgeneral GTO integrals for quantum chemistry
Computational graph representation of multiloop Feynman diagrams
Ab initio electronic structure beyond density function theory
Intermolecular many-body expansion with QCArchive integration
An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization
Python package for CLI conversion of SMILES to XYZ formats.
My subjective ranking of ABQ enchilada spots.
1
Updated Nov 29, 2025
An implementation combining FermiNet with effective core potential (ecp). For paper, see https://arxiv.org/abs/2108.11661.
Combined array and automatic differentiation library in C++
Packmol - Initial configurations for molecular dynamics simulations
User-friendly, header-only, C++14 wrapper for HDF5.
The exciting code is a powerful open-source DFT package targeted to scientific developers and users that need a modern and adaptable platform for their research
Taylor-Root Expansion time-dependent Variational Monte Carlo
A massively-parallel, block-sparse tensor framework written in C++
High-performance computation of the Epstein zeta function, including a Python wrapper
A minimal block sparse symmetric and fermionic tensor python library
A Julia library for efficient tensor computations and tensor network calculations. ITensors.jl is supported by the Simons Foundation's Flatiron Institute.
Calculate observables from neural network-based VMC (NN-VMC).
A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.
A library for the evaluation of molecular integrals of the generalized relativistic pseudopotential operator over Gaussian functions
Efficient And Fully Differentiable Extended Tight-Binding
Computational Chemistry Data Management Library for Machine Learning Force Field Development
DScribe is a python package for creating machine learning descriptors for atomistic systems.