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The Top 10 Quantum Chemistry Dft Open Source Projects

Open source projects categorized as Quantum Chemistry Dft
Categories > Dft
Categories > Science > Quantum Chemistry
Quacc ⭐ 136
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
total releases 27most recent commit a day ago
Nabladft ⭐ 117
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
most recent commit 4 months ago
Dftcxx ⭐ 45
C++ based DFT program for educational purposes
most recent commit a year ago
Aarontools.py ⭐ 33
Python tools for automating routine tasks encountered when running quantum chemistry computations.
total releases 19most recent commit 3 months ago
Dft_pib_code ⭐ 26
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
most recent commit 4 months ago
Ezreson ⭐ 21
An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.
most recent commit a year ago
Orca_uv ⭐ 9
Plots absorption spectra from from ORCA output files
most recent commit 6 months ago
Opendft ⭐ 9
Open source graphical interface to various DFT/Quantum chemistry codes
most recent commit 4 years ago
Orbitalperturbation ⭐ 6
Utility for the perturbation of molecular orbitals delivered by standard quantum chemical packages
most recent commit 7 years ago
Openlowdin ⭐ 5
Electronic Structure Package with the NEO/APMO implementation
most recent commit 5 months ago
The 2 Latest Releases In Quantum Chemistry Dft Open Source Projects
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