Awesome Open Source

Programming Languages

Search results for quantum chemistry density functional theory

density-functional-theory x

quantum-chemistry x

21 search results found

NWChem: Open Source High-Performance Computational Chemistry

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

Nabladft ⭐ 117

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

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

Grad-DFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.

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.

QuAcK: a software for emerging quantum electronic structure methods

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

Publicrelease_2020 ⭐ 17

FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital implementation of Perdew-Zunger SIC scheme is used in the software.

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

Introduction to Quantum Mechanics for Chemists

Atomistic Software ⭐ 14

Tracking citations of atomistic simulation engines

Main repository for the CP-PAW code

Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.

Open source graphical interface to various DFT/Quantum chemistry codes

Two-Dimensional Finite Difference Hartree-Fock Program

Integratorxx ⭐ 8

Reusable DFT Grids for the Masses

Related Searches

Python Quantum Chemistry (130)

1-21 of 21 search results

Privacy | About | Terms | Follow Us On Twitter

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