Projects in Awesome Lists tagged with first-principles-calculations
A curated list of projects in awesome lists tagged with first-principles-calculations .
https://github.com/mzjb/DeepH-pack
Deep neural networks for density functional theory Hamiltonian.
ab-initio-simulations deeph density-functional-theory dft equivariant-network first-principles-calculations hamiltonian julia physics pytorch
Last synced: 04 May 2025
https://github.com/pranabdas/espresso
Notes and tutorials on Density Functional Theory calculation using Quantum ESPRESSO.
density-functional-theory dft first-principles-calculations high-performance-computing hpc materials-modelling quantum-espresso tutorial wannier
Last synced: 07 May 2025
https://github.com/mineralscloud/pyqha.jl
A Julia-Python interface of https://github.com/MineralsCloud/qha
ffi ffi-wrapper first-principles-calculations julia-package materials-science python quasi-harmonic-approximation solid-state-physics
Last synced: 22 Mar 2025
https://github.com/huangli712/zengui
Graphic User Interface for the Zen Computation Framework
first-principles-calculations gui web-based zen
Last synced: 17 Mar 2025
https://github.com/huangli712/zentests
Tests for the Zen Computation Framework
density-functional-theory dynamical-mean-field-theory first-principles-calculations tests tutorials zen
Last synced: 24 Feb 2025
https://github.com/huangli712/zendocs
Documentation for the Zen computation framework
density-functional-theory documentation dynamical-mean-field-theory first-principles-calculations strongly-correlated-systems
Last synced: 26 Mar 2025