/tools

QC-DMET is a Python implementation of density matrix embedding theory designed for ab initio quantum chemistry calculations. It facilitates the study of molecular properties and behaviors through quantum mechanical simulations.

VeloxChem is a Python-based open source quantum chemistry software designed for computing molecular properties and conducting various spectroscopy simulations using response theory. It is optimized for high-performance computing environments.

QCMaquis is a C++ implementation of the DMRG algorithm designed for quantum chemical calculations. It allows for the optimization of wave functions and the calculation of various quantum properties, making it a valuable tool in computational chemistry.

Serenity is a quantum chemistry code designed for subsystem and embedding methods, enabling users to perform quantum chemical calculations. It supports various molecular simulations and property predictions, making it a valuable tool in computational chemistry.

CCpy is a Python package designed for performing electronic structure calculations using coupled-cluster theory. It supports various methods for calculating molecular properties and simulating molecular systems.

cp2k-output-tools is a Python library designed to handle and parse output files generated by CP2K, a software for molecular simulations. It includes tools for filtering trajectory data, converting band structure files to CSV format, and extracting key information from CP2K outputs, making it useful for researchers in computational chemistry.

This repository serves as a programming guide for quantum chemistry, providing code examples and supplementary materials. It focuses on the application of Python in the field of quantum chemistry, which can be relevant for predicting molecular properties and conducting simulations.

PyVibMS is a PyMOL plugin that allows users to visualize vibrations in molecules and solids. It supports various quantum chemistry programs and provides tools for analyzing vibrational spectra, making it useful for researchers in computational chemistry.

AutoTST is a framework that automates transition state theory calculations for reaction families commonly found in combustion chemistry. It utilizes existing quantum chemistry packages to optimize molecular geometries and obtain kinetic parameters.

Galore is a Python package designed for applying Gaussian and Lorentzian broadening to data from ab initio calculations. It is primarily used for simulating electronic density-of-states and Raman spectra, making it a useful tool in the field of molecular simulations.

This repository contains code for autoregressive neural-network wavefunctions aimed at solving the many-body Schrödinger equation in quantum chemistry. It provides tools for generating molecular data and running quantum chemistry experiments, leveraging machine learning techniques to enhance computational efficiency.

Jrystal is a JAX-based framework designed for differentiable density functional theory calculations, enabling efficient optimization workflows for quantum properties of materials. It supports solid-state calculations and is optimized for GPU performance, making it suitable for advanced electronic structure computations.

This repository provides Jupyter notebooks for tutorials on quantum computing and its applications in chemistry, including quantum algorithms for simulating molecular systems. It serves as an educational resource for understanding quantum machine learning and chemistry simulation techniques.

pyscf-forge is a staging ground for code that enhances the PySCF package, which is utilized for quantum chemistry computations. It allows users to perform various molecular simulations and calculations, making it relevant for molecular property prediction and simulation tasks.

pyWannier90 is a Python interface for the Wannier90 package, enabling the construction of maximally-localized Wannier functions from wave functions obtained via PySCF or VASP. It facilitates analysis of electronic properties in solid-state materials, contributing to molecular simulations and quantum chemistry research.

Molecular Blender is a Blender plugin that specializes in importing and visualizing molecular data from .xyz files, enabling users to create animations and representations of molecular structures. It supports various visualization styles and can dynamically represent molecular properties such as atomic charges and molecular orbitals.

The qca-dataset-submission repository contains scripts for generating and submitting datasets to the QCArchive, facilitating the lifecycle of molecular data submissions. It supports the creation of datasets that can be used for various molecular property predictions and computational chemistry tasks.

qcmath is a collection of Mathematica modules designed to facilitate electronic structure calculations in quantum chemistry. It aims to provide a user-friendly platform for newcomers to develop their ideas and perform various quantum chemistry methods, including Hartree-Fock and Møller-Plesset perturbation theory.

Matlab_Real_Space is an electronic structure code designed for calculating properties of atoms, molecules, clusters, and nanocrystals. It allows users to input molecular coordinates, visualize charge densities, and perform calculations related to electronic structures.

mpi4pyscf is a plugin that enables MPI parallelism for the PySCF quantum chemistry software. It allows users to run molecular simulations more efficiently by leveraging parallel computing capabilities.

This repository provides a collection of programming exercises in Python that emphasize quantum chemistry concepts, utilizing the PySCF package for quantum calculations. It serves as a tutorial for those interested in learning about quantum chemistry programming.

GSCDB is a comprehensive benchmark database containing 137 datasets with detailed molecular properties such as reaction energies and barrier heights. It serves as a platform for validating density functional approximations and supports the development of machine-learned functionals in computational chemistry.

Gau2Grid is a computational tool designed for fast computation of Gaussian functions and their derivatives on a grid. It offers various algorithms for optimization and can be utilized in molecular simulations and quantum chemistry applications.

MoBioTools is a versatile toolkit designed to automate the setup of quantum mechanics/molecular mechanics (QM/MM) calculations from molecular dynamics trajectories. It generates input files for various quantum chemistry programs based on MD trajectories, facilitating advanced molecular simulations.