62 Open source projects that are alternatives of or similar to dftcxx

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.

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Open source stochastic quantum chemistry

A curated list of Python packages related to chemistry

Taking an audio signal (wav) and converting it into a spectrogram. Written in Go programming language.

eXternal OPTimizer

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

Semiempirical Extended Tight-Binding Program Package

Quantum Refinement Module

reimplementation of the DFT-D3 program

Repo of resources to help learn about quantum computing.

stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)

OpenFermion plugin to interface with the electronic structure package Psi4.

Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT

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

Python framework for generating and validating pseudo potentials

Curated list of open-source quantum software projects.

XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Fast Fourier transform in MicroPython's inline ARM assembler.

OpenFermion plugin to interface with the electronic structure package PySCF.

DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages

Parsers and algorithms for computational chemistry logfiles

adcc: Seamlessly connect your program to ADC

quantum-dynamics-hub.github.io/libra/index.html

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids.

Javascript port of Ooura FFT implementation

Notebook-integrated tools for molecular simulation and visualization

Gauge-including magnetically induced currents.

Quantum chemistry program executor and IO standardizer (QCSchema).

atomate2 is a library of computational materials science workflows

The electronic structure package for quantum computers.

A PyMOL plugin for visualizing vibrations in molecules and solids

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Simulates pruned DFT spread FBMC and compares the performance to OFDM, SC-FDMA and conventional FBMC. The included classes (QAM, DoublySelectiveChannel, OFDM, FBMC) can be reused in other projects.

A client interface to the QCArchive Project (read-only image of QCFractal)

Deep Tensor Neural Network

PennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network.

a python package for computing magnetic interaction parameters

GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems

Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.

SchNetPack - Deep Neural Networks for Atomistic Systems

First implementation of the audio synchronization feature for Vidify, now obsolete

Quantum circuits for simulations of quantum chemistry and materials.

Repository of code notebooks for tutorials at IEEE Quantum Week (QCE20) https://qce.quantum.ieee.org/tutorials/

contains a package in Haskell to calculate the electronic structure properties of molecules using the Hartree-Fock method

NWChem: Open Source High-Performance Computational Chemistry

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

Fermi quantum chemistry program

A distributed compute and database platform for quantum chemistry.

Accurate Neural Network Potential on PyTorch

Python API for the extended tight binding program package

Sup bois, here's my work

Introductions to key concepts in quantum machine learning, as well as tutorials and implementations from cutting-edge QML research.

Quantum Mechanical Bespoke Force Field Derivation Toolkit

Periodic table, physical constants, and molecule parsing for quantum chemistry.

Variational Quantum Eigensolver with Fewer Qubits

Tight-binding parameter fitting package (TBFIT) for Slater-Koster method

Deep learning quantum Monte Carlo for electrons in real space