Stars
SO3krates and Universal Pairwise Force Field for Molecular Simulation
Ab initio electronic structure beyond density function theory
A code to generate atomic structure with symmetry
Playing around "Less Slow" coding practices in C++ 20, C, CUDA, PTX, & Assembly, from numerics & SIMD to coroutines, ranges, exception handling, networking and user-space IO
Exact diagonalization solver for quantum electron models
Library for Green’s function based electronic structure theory calculations
Hyper optimized contraction trees for large tensor networks and einsums
ORB forcefield models from Orbital Materials
Materials science with Python at the atomic-scale
Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
Package gorilla/mux is a powerful HTTP router and URL matcher for building Go web servers with 🦍
🔥 The Web Data API for AI - Turn entire websites into LLM-ready markdown or structured data
Deep learning quantum Monte Carlo for electrons in real space
Framework for Molecular Aggregate Excitation
A python package for classical Density Functional Theory (cDFT). This package allows you to find the equilibrium density profile of an inhomogeneous one-component hard-sphere or truncated Lennard-J…
💥💻💥 A data-parallel functional programming language
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
PyRSB: a Python interface to the librsb Sparse Matrix library
Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids
QuantNBody : a python package for quantum chemistry/physics to manipulate many-body operators and wave functions.
Quantum Package : a programming environment for wave function methods
DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electron Schrödinger equation. DeepErwin supports weight-sharing w…
This module has been designed to offer a simple introduction and repository of simple files for submitting jobs using Young.
A framework for knowledge distillation using TensorRT inference on teacher network