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Differentiable, Hardware Accelerated, Molecular Dynamics

Jupyter Notebook 1,366 228 Updated Jan 23, 2026

Public development project of the LAMMPS MD software package

C++ 2,758 1,919 Updated Jan 20, 2026

This is the official GPL repository of the yambo code

Fortran 126 50 Updated Jan 22, 2026

Stable AutoCorrelation Integral Estimator

Python 14 5 Updated Jan 16, 2026
Lean 289 19 Updated Sep 11, 2025

Python scripts to manage and postprocess quantum espresso and yambo calculation.

Python 17 23 Updated Jan 21, 2026

A toolbox for quickly build inputs and analyze results of DFT codes

Python 44 20 Updated Aug 23, 2023
Python 68 17 Updated Sep 27, 2023

Advanced tool for Wannier interpolation and integration of k-space integrals

Python 110 65 Updated Jan 23, 2026

Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.

Fortran 642 310 Updated Sep 3, 2025

Plane wave density functional theory using Julia programming language

Julia 122 23 Updated Jan 24, 2026