Quantum ESPRESSO is a suite for electronic-structure calculations and materials modelling using density-functional theory, plane waves and pseudopotentials.
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Tag: chemistry
OpenMD – molecular dynamics simulation engine
OpenMD is a molecular dynamics engine for simulating liquids, proteins, nanoparticles, interfaces and systems with orientational degrees of freedom.
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4 Best Free and Open Source Cheminformatics Tools
Explore the best free and open source cheminformatics tools for analysing chemical structures, compounds, reactions and molecular data.
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OpenMolcas – multiconfigurational quantum chemistry package
OpenMolcas is a quantum chemistry package centred on multiconfigurational electronic-structure methods including CASSCF and CASPT2.
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MOPAC – semiempirical quantum chemistry package
MOPAC is a semiempirical quantum chemistry package for fast molecular and materials calculations, geometry optimisation and reaction studies.
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7 Best Free and Open Source Chemical Structure Drawing Tools
Explore the best free and open source software for drawing chemical structures, molecular diagrams, reactions, and structural formulas.
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7 Best Free and Open Source Molecular Editors and Visualisation
Discover the best free and open source molecular editors for molecular modelling, visualization, chemistry and structural biology.
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Periodic Table Tools: 10 Best Free and Open Source Linux Tools
The periodic table, also known as the periodic table of the elements, is a rows and columns arrangement of the chemical elements.
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Molsketch – 2D molecular structure editor
Molsketch is a Qt-based 2D molecular structure editor with chemical drawing tools, OpenBabel integration, and image export.
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Butlerov – 2D chemical structure editor
Butlerov is a 2D chemical structure editor for drawing molecules, editing bonds and atoms, and working with MOL and SDF files.
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CDK – cheminformatics and bioinformatics toolkit
CDK is a Java toolkit providing algorithms and data structures for cheminformatics, molecular processing and chemical informatics.
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IQmol3 – molecular editor and visualization package
IQmol3 is a molecular editor and visualization package for building molecules, analysing Q-Chem results and displaying molecular properties.
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inperiod – interactive periodic table and element reference
inperiod is a Rust periodic table with element data, trends, electron configurations, crystal structures, Chinese names and printable views.
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Periodic Table – detailed interactive chemistry reference
Periodic Table is an interactive chemistry reference with element properties, multilingual content, spectral data, nuclides, decay chains, and search.
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3D Periodic Table – visualize element properties in three dimensions
3D Periodic Table visualizes chemical element properties in three dimensions, with interactive controls for property, scale, coloring, phase, and category.
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pychemqt – chemical engineering process simulator
pychemqt is a Python and Qt chemical engineering application for process simulation, thermodynamic calculations, equipment design, and scientific tools.
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asciiMol – terminal-based molecule viewer
asciiMol is a terminal-based molecule viewer written in Python.
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29 Best Free and Open Source Linux Chemistry Tools
We feature the finest free and open source Chemistry software.
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GPAW – density-functional theory calculations with Python
GPAW provides projector-augmented wave DFT calculations with real-space, plane-wave and atomic-orbital methods plus optical response.
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DFTB+ – fast quantum mechanical atomistic simulations
DFTB+ performs fast electronic-structure calculations for molecules and periodic materials, including dynamics, transport and solvation.
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