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9 search results found

Dftk.jl ⭐ 382

Density-functional toolkit

Best Of Atomistic Machine Learning ⭐ 203

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

Gaussium ⭐ 38

A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.

Quiqbox.jl ⭐ 30

Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.

Easyunfold ⭐ 26

Band structure unfolding made easy!

QuAcK: a software for emerging quantum electronic structure methods

Transfrormation between Cartesian coordinates and redundant internal coordinates

Donostia Natural Orbital Functional Software

Pseudopotentialio.jl ⭐ 6

Support for reading and using pseudopotentials in Julia

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