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20 search results found

Dftk.jl ⭐ 382

Density-functional toolkit

Best Of Atomistic Machine Learning ⭐ 203

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Pwdft.jl ⭐ 104

Plane wave density functional theory using Julia programming language

Abacus Develop ⭐ 72

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.

Cube Toolz ⭐ 24

Python tool to manipulate Gaussian cube files

Libxc.jl ⭐ 22

Julia bindings to the libxc library for exchange-correlation functionals

QuAcK: a software for emerging quantum electronic structure methods

A massively parallel library for computing the functions of sparse matrices.

Masci Tools ⭐ 17

Post-processing toolkit for electronic structure calculations

An open-source library for reduced-density matrix-based analysis and computation

Hfsolver ⭐ 16

Hartree Fock solver

Python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter.

Atomistic Software ⭐ 14

Tracking citations of atomistic simulation engines

Aiida Kkr ⭐ 13

AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.

Matplotlib wrapper for WIEN2k post-processing

Aachen_introduction_dftk ⭐ 8

A short lecture introducing plane-wave DFT methods and DFTK

Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)

Xatu solves the Bethe-Salpeter equation in solids to obtain the exciton spectrum

Pseudopotentialio.jl ⭐ 6

Support for reading and using pseudopotentials in Julia

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