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13 search results found

NWChem: Open Source High-Performance Computational Chemistry

Dftk.jl ⭐ 382

Density-functional toolkit

Best Of Atomistic Machine Learning ⭐ 203

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

QUICK: A GPU-enabled ab intio quantum chemistry software package

Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)

In silico chemical library engine for high-accuracy chemical property prediction

Aarontools.py ⭐ 33

Python tools for automating routine tasks encountered when running quantum chemistry computations.

Pythoncompphys ⭐ 31

Some python workbooks with various topics from Computational Physics

Dft_pib_code ⭐ 26

Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)

MultiResolution Chemistry

QuAcK: a software for emerging quantum electronic structure methods

Bicrystal ⭐ 11

BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.

Pseudopotentialio.jl ⭐ 6

Support for reading and using pseudopotentials in Julia

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Python Computational Chemistry (133)

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