/tools

QMCTorch is a PyTorch implementation designed for real space quantum Monte Carlo simulations of molecular systems. It provides tools for simulating molecular behavior at a quantum level, making it useful for researchers in computational chemistry.

MolOrbDraw is a visualization tool that allows users to interactively view molecular orbitals from Gaussian cube files. It provides advanced molecular structure analysis capabilities, including bond detection and topology analysis.

GPUQT is a CUDA-implemented software that efficiently calculates charge and spin transport properties of large molecular systems using linear-scaling quantum transport methods. It supports both CPU and GPU computations and is integrated into a broader molecular dynamics framework.

The neutromeratio tool calculates tautomeric ratios in solution using neural network potentials, enabling accurate predictions of molecular properties. It incorporates conformational sampling and quantum mechanical energy calculations to enhance the reliability of tautomer ratio determinations.

The 'conformer-benchmark' repository provides data and scripts for assessing conformer energies using electronic structure and machine learning methods. It serves as a living benchmark to include new methods and data for evaluating conformer relative energies in molecular systems.

The 'properties' repository provides tools for calculating molecular and crystal electromagnetic properties. It is designed for use in computational chemistry, particularly in the context of quantum chemistry calculations.

Libxc.jl is a Julia package that serves as a wrapper for the libxc library, enabling the evaluation of exchange-correlation functionals used in density-functional theory. It supports various functionals and includes GPU capabilities for enhanced performance in quantum chemistry calculations.

eminus is a Python-based code for electronic structure theory that implements plane wave density functional theory (DFT) with self-interaction correction functionalities. It aims to provide an accessible and extensible framework for performing quantum chemical calculations and simulations.

This repository provides parsers for a variety of electronic codes, enabling the processing of simulation data in molecular dynamics and quantum chemistry. It facilitates the integration of simulation results into the NOMAD database for further analysis and research.

This repository contains files and resources for a workshop series on quantum chemistry calculations using Python. It covers topics such as molecule input generation and the basics of DFT, along with methods to derive molecular properties from quantum mechanical calculations.

QCxMS2 is a program package that calculates electron ionization mass spectra using quantum mechanical methods. It automates the exploration of reaction networks, making it a useful tool for analyzing molecular properties in computational chemistry.

The ANI-1xnr repository provides a machine learning model for interatomic potentials in condensed-phase reactive chemistry. It includes companion data and a model that can be utilized for molecular simulations and property predictions in chemistry.

Torsionfit is a toolkit designed for Bayesian parameterization of torsion angles in molecular mechanics forcefields, utilizing quantum chemical data. It aims to improve the accuracy of molecular simulations by refining torsion parameters based on statistical inference methods.

Chemtools is a Python toolbox that facilitates advanced computations in quantum chemistry, enabling users to manipulate and optimize basis sets for various electronic structure programs. It supports computations with popular software like Dalton, Gamess-US, and MolPro, making it a valuable resource for computational chemists.

Turbomoleio is a Python package that serves as an interface to the TURBOMOLE quantum chemistry software, facilitating the generation of input files and the parsing of output data. It is designed to assist researchers in computational chemistry by streamlining the workflow associated with quantum chemical calculations.

QM9PACK is a Python package designed for data-mining the QM9 dataset, which contains quantum chemistry structures and properties of a large number of molecules. It facilitates the extraction and analysis of molecular properties, making it a useful tool in computational chemistry.

This repository provides a simple X11 molecular viewer that allows users to visualize molecular structures and vibrations. It supports multiple file formats and offers various command-line options for displaying molecular properties.

ABACUS-agent-tools is a Python package that connects large language models to ABACUS computational jobs, facilitating the generation of molecular input files and execution of simulations. It supports various functions including molecular dynamics calculations, Bader charge analysis, and density of states calculations.

The OpenMM XTB plugin allows users to compute molecular forces and energies using the XTB quantum chemistry methods. It integrates with OpenMM to facilitate molecular dynamics simulations, enabling the use of advanced quantum mechanical calculations in a molecular simulation framework.

CiderPress is a high-performance software package designed for training and evaluating machine-learned exchange-correlation functionals within the CIDER framework. It provides interfaces to popular quantum chemistry codes, facilitating advanced computational studies in molecular systems.

The 'koopmans' repository provides an implementation of Koopmans-compliant functionals for performing spectral functional calculations using Quantum ESPRESSO. It facilitates advanced electronic structure calculations relevant to molecular properties and simulations.

DRACO is an open-source framework that enhances solvation models by dynamically adjusting atomic radii based on precomputed charges and coordination numbers. It is compatible with various quantum chemistry programs, allowing for improved solute cavity performance in molecular simulations.

The 'hilbert' repository is a tool that integrates with the Psi4 quantum chemistry software to facilitate molecular simulations and calculations. It provides methods for generating and optimizing molecular properties, leveraging the capabilities of Psi4 for computational chemistry tasks.

TrimCI is a high-performance framework designed for quantum many-body and quantum chemistry calculations, enabling the discovery of accurate ground states from random Slater determinants. It achieves state-of-the-art accuracy and efficiency in molecular systems, making it a valuable tool for computational chemistry.