Awesome Open Source

Programming Languages

Search results for quantum chemistry dft

quantum-chemistry x

10 search results found

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

Nabladft ⭐ 117

nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset

C++ based DFT program for educational purposes

Aarontools.py ⭐ 33

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

Dft_pib_code ⭐ 26

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

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.

Plots absorption spectra from from ORCA output files

Open source graphical interface to various DFT/Quantum chemistry codes

Orbitalperturbation ⭐ 6

Utility for the perturbation of molecular orbitals delivered by standard quantum chemical packages

Openlowdin ⭐ 5

Electronic Structure Package with the NEO/APMO implementation

Related Searches

Python Quantum Chemistry (130)

1-10 of 10 search results

Privacy | About | Terms | Follow Us On Twitter

Copyright 2018-2024 Awesome Open Source. All rights reserved.