/tools

Sparrow is a software package designed for fast semiempirical quantum chemical calculations, providing methods to calculate electronic energies, nuclear gradients, and transition dipoles. It is part of the SCINE framework, which focuses on chemical interaction networks and molecular simulations.

McMurchie-Davidson is a Python tool that computes one and two electron integrals necessary for Hartree-Fock calculations using the McMurchie-Davidson algorithm. It currently supports closed shell molecules and provides functionalities for electronic structure calculations.

GRASP is a Fortran-based software package designed for general relativistic atomic structure calculations. It allows researchers to perform detailed electron structure analyses, which are essential for understanding molecular properties and behaviors.

The Qiskit addon for sample-based quantum diagonalization (SQD) enables the estimation of eigenvalues and eigenstates of quantum systems, particularly useful in quantum chemistry applications. It combines quantum sampling with classical processing to improve accuracy in determining molecular properties.

HANDE is an efficient and highly parallel code designed for stochastic quantum chemistry. It can be utilized as a standalone program or as a library within existing quantum chemistry codes, facilitating advanced molecular simulations.

DFT_PIB_Code is a collection of interactive Jupyter Notebooks designed to teach the fundamentals of Density-Functional Theory (DFT) through visualizations and practical examples. It allows users to explore molecular properties and behaviors using DFT, making it a valuable educational resource in computational chemistry.

Quantum Package is an open-source suite of programs focused on determinant-driven quantum chemistry calculations. It provides tools for performing wave function methods, which are essential for predicting molecular properties and conducting simulations in computational chemistry.

The Deep Tensor Neural Network (DTNN) is designed to provide insights into quantum-mechanical properties of molecular systems. It includes examples for training models to predict total energy, making it a useful tool for molecular property prediction.

The simple-dftd3 repository provides a library implementation of the D3 dispersion correction model, which enhances the accuracy of density functional theory (DFT) calculations. It supports various programming interfaces, including Fortran, C, and Python, making it accessible for molecular simulations and property predictions.

The ppqm package facilitates the integration of RDKit with various quantum chemistry software, allowing users to perform molecular property calculations and optimizations. It serves as a bridge for cheminformatics applications, enabling efficient quantum chemistry computations in Python.

PySCF is a Python-based framework designed for quantum chemistry simulations. It provides tools for performing various quantum mechanical calculations, which are essential for predicting molecular properties and conducting simulations in computational chemistry.

The SHARC molecular dynamics program suite is an ab initio software package developed to study the excited-state dynamics of molecules. It provides tools for simulating molecular behavior and interactions at a quantum level.

ElectronVisualized is a web-based interactive tool that visualizes atomic and molecular orbitals in quantum mechanics. It allows users to draw molecules and explore their properties, making it a useful resource for those studying chemistry and molecular structures.

pwtools is a Python package designed for pre- and postprocessing of atomistic calculations, primarily focused on software like Quantum Espresso, CPMD, CP2K, and LAMMPS. It includes powerful parsers and data types for managing calculation data, facilitating molecular simulations and analyses.

TenCirChem is a quantum computational chemistry package designed for efficient calculations of molecular properties using advanced quantum algorithms. It supports various functionalities including UCC calculations and dynamics simulations, making it a versatile tool for researchers in the field.

CalcUS is a user-friendly web platform that provides tools for performing quantum chemistry calculations. It aims to facilitate the study of molecular properties and dynamics through a cloud service and a comprehensive interface for quantum chemical analysis.

The forest-openfermion repository provides a plugin for the OpenFermion package, enabling the construction and simulation of quantum algorithms for fermionic systems. It facilitates the integration of quantum computing techniques with quantum chemistry, which is essential for molecular simulations.

Gaussium is a quantum chemistry program written in Python that implements several electronic structure methods, including DFT and CCSD. It allows users to perform calculations on molecular systems, making it a valuable tool for computational chemistry.

SchNOrb is a tool that integrates machine learning with quantum chemistry to develop deep neural networks for accurately representing molecular wavefunctions. This approach can enhance the prediction of molecular properties and facilitate simulations in computational chemistry.

OpenFermion-FQE is a fermionic circuit simulator designed for quantum simulations, specifically emulating fermion dynamics. It provides tools for researchers in quantum chemistry to simulate state evolutions under fermionic generators.

HartreeFock is a program that implements the Hartree-Fock self-consistent field method along with other quantum chemistry techniques. It allows users to compute molecular properties and perform simulations for various molecular systems using Gaussian orbitals.

Kallisto is a tool designed for the efficient calculation of atomic features from molecular geometries, aiding in quantitative structure-activity relationship modeling. It includes various modeling tools for molecular geometry analysis and is developed in Python.

PROPhet is a software that combines neural networks with first-principles quantum chemistry methods to predict material properties. It allows for the mapping of atomic configurations to various properties and can be used for molecular dynamics simulations with LAMMPS.

TREXIO is an open-source library that facilitates the storage and manipulation of quantum chemistry data, specifically wave function parameters and matrix elements. It supports various programming languages and is compatible with multiple quantum chemistry codes, making it a valuable resource for researchers in computational chemistry.