LLM inference in C/C++

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

AutoDock Vina

A window manager designed for speed, usability, and consistency

DScribe is a python package for creating machine learning descriptors for atomistic systems.

Reed-Solomon coder computing one million parity blocks at 1 GB/s. O(N*log(N)) algo employing FFT.

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performanc…

Scientific Python package for tight-binding calculations in solid state physics

Ab initio simulator for thermal transport and lattice anharmonicity

First-principles statistical mechanical software for the study of multi-component crystalline solids

A Framework for Metropolis Monte Carlo Simulation of Molecular Systems

Updated version of Silicos-it's shape-based alignment tool

PIMC++ : Path Integral Monte Carlo suite

Program for simulating time evolution in quantum systems using the MCTDHF method.

Ground-state solver for a generalized Ising model, based on MAXSAT and convex optimization, following the algorithm described in Huang et al, "Finding and proving the exact ground state of a genera…

Simple path integral Monte Carlo

Efficient, high-accuracy electronic structure code for intermolecular interactions

Perforated lamp with pre-designed wall projection patterns

PIMD for both vi>0 and vi<0

Nanosystem Simulation Library (NSL) implements statistical simulations for systems on the nanoscale

3rd year project