68 Open source projects that are alternatives of or similar to TBFIT

Python API for the extended tight binding program package

OpenFermion plugin to interface with the electronic structure package Psi4.

OpenFermion plugin to interface with the electronic structure package PySCF.

sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model

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

Repo of resources to help learn about quantum computing.

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.

A wrapper for the cMPFIT library for the Nim programming language, https://vindaar.github.io/nim-mpfit/

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

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

Gauge-including magnetically induced currents.

A curated list of Python packages related to chemistry

Deep learning quantum Monte Carlo for electrons in real space

Quantum Refinement Module

LabPlot is a FREE, open source and cross-platform Data Visualization and Analysis software accessible to everyone.

reimplementation of the DFT-D3 program

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

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

Quantum Mechanical Bespoke Force Field Derivation Toolkit

Open source stochastic quantum chemistry

Fermi quantum chemistry program

Semiempirical Extended Tight-Binding Program Package

eXternal OPTimizer

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

Sup bois, here's my work

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

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

SchNetPack - Deep Neural Networks for Atomistic Systems

Code repository for the massively-parallel framework for maximum-likelihood fits, implemented in CUDA/OpenMP

Quantum circuits for simulations of quantum chemistry and materials.

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.

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

a python package for computing magnetic interaction parameters

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

Notebook-integrated tools for molecular simulation and visualization

A distributed compute and database platform for quantum chemistry.

Curve fitting method in JavaScript

adcc: Seamlessly connect your program to ADC

Quantum chemistry program executor and IO standardizer (QCSchema).

A Software to interactively edit data in a graphical manner

Genetic Algorithm, Particle Swarm Optimization, Simulated Annealing, Ant Colony Optimization Algorithm,Immune Algorithm, Artificial Fish Swarm Algorithm, Differential Evolution and TSP(Traveling salesman)

C++ based DFT program for educational purposes

The electronic structure package for quantum computers.

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

NWChem: Open Source High-Performance Computational Chemistry

A PyMOL plugin for visualizing vibrations in molecules and solids

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Variational Quantum Eigensolver with Fewer Qubits

Simulation of quantum systems on a lattice

Deep Tensor Neural Network

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

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

Accurate Neural Network Potential on PyTorch

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

Global L0 algorithm for regularity-constrained plane fitting

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

Fit models to your data in Python with Sherpa.

Parsers and algorithms for computational chemistry logfiles

Curated list of open-source quantum software projects.