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

A code for calculating MBTR molecule/crystal structure representation. (https://doi.org/10.1088/2632-2153/aca005)

Jupyter widget to interactively view molecular structures and trajectories

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

Python interface for VASP

LAMMPS inputs and data files

Generate data file for lammps using force field and a POSCAR (VASP) like input file.

Simulating a quantum particle using the split operator method on a classical and quantum computer

Implementation of the fftw3 in Fortran.

a Toolbox for Research on Interacting Quantum Systems

TPRF: The Two-Particle Response Function tool box for TRIQS

a Toolbox for Research on Interacting Quantum Systems

Exact diagonalization for finite quantum systems

Primary repository for the Trilinos Project

LAPACK development repository

Assortment of code for model systems in computational physics. github.com/rajeshrinet/compPhy

Notebooks, code samples, sample apps, and other resources that demonstrate how to use, develop and manage machine learning and generative AI workflows using Google Cloud Vertex AI.

Worm Algorithm for Bose-Hubbard and XXZ models

open access data for projects funded by the ERC Consolidator Grant QSIMCORR

Models and examples built with TensorFlow

12 weeks, 26 lessons, 52 quizzes, classic Machine Learning for all

Simple scripts and one-liners, kept as a time-saving collection

Accelerate with CUDA, OpenACC and OpenMP - Unified and Performance Portable

Mean-field self-consistent equations for slave-boson superconductivity.

A versatile Gutzwiller solver to optimize the single Slater determinant and local many-body degrees of freedom simultaneously within the Gutzwiller approximation or equivalently Slave-boson approach.