PySCF combines Python scripting with quantum chemistry methods for molecules and solids, including DFT, coupled cluster and multireference.
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Tag: chemistry
RDKit – cheminformatics and machine-learning software
RDKit is a cheminformatics toolkit for molecular manipulation, descriptors, fingerprints, searching, database work and machine learning.
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Ketcher – web-based chemical structure editor
Ketcher is a browser-based chemical editor for molecular structures, reaction diagrams, biomolecules, stereochemistry and 3D viewing.
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Periotable – modern periodic table application
Periotable presents chemical elements and compounds through a modern periodic table, dedicated reference pages and a desktop interface.
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Cantera – chemical kinetics, thermodynamics and transport toolkit
Cantera models chemical kinetics, thermodynamics and transport, with reactor networks, flame simulations and sensitivity analysis tools.
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Nucleus – graphical periodic table of elements
Nucleus is a graphical periodic table for browsing chemical elements, inspecting properties and searching an element list.
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OpenChrom – software for chromatography, spectrometry and spectroscopy
OpenChrom is software for chromatography, spectrometry and spectroscopy. Data from different systems can be imported and analyzed.
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JChemPaint – 2D chemical structure editor
JChemPaint draws and edits 2D chemical structures with ring templates, bond stereochemistry, structure layout and image export.
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ChemCanvas – 2D chemical drawing tool
ChemCanvas creates chemical structure and reaction diagrams with multiple pages, specialised bonds, PubChem lookup and vector export.
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element – command-line periodic table
element is a command-line chemistry reference with interactive name completion, element properties, random selection and an ASCII table.
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multiElement – graphical periodic table reference
multiElement provides a graphical chemical element reference with alternate periodic table views and configurable multilingual translation.
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P-Table – terminal periodic table
P-Table brings a retro-style periodic table to the terminal, with colour-coded element families and detailed property dialogs.
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periodic-table-cli – interactive terminal periodic table
periodic-table-cli provides an interactive terminal periodic table, element searching, colour-coded property views and printable charts.
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Orac – OpenMP/MPI molecular dynamics engine
Orac simulates solvated biomolecules using molecular dynamics, with replica exchange, metadynamics and parallel enhanced sampling.
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OpenMM – high-performance toolkit for molecular simulation
OpenMM provides programmable molecular simulations with GPU acceleration, custom force expressions, integrators and Python-based workflows.
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MDynaMix – general purpose molecular dynamics
MDynaMix performs molecular dynamics simulations of rigid and flexible molecules, with ensemble controls and solvation free-energy methods.
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LAMMPS – classical molecular dynamics simulator
LAMMPS simulates atomistic and mesoscale materials with many force fields, parallel processing, GPU acceleration and extensible workflows.
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tomviz – processing, visualization, and analysis of 3D tomographic data
The Tomviz project is a cross platform, open source application for the processing, visualization, and analysis of 3D tomographic data.
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GROMACS – versatile package for molecular dynamics
GROMACS simulates molecular dynamics for proteins, lipids and other materials, with GPU acceleration, trajectory analysis and MPI support.
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Psi4 – high-accuracy quantum chemistry software
Psi4 performs molecular quantum chemistry calculations with DFT, coupled-cluster methods, geometry optimisation and Python scripting.
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