PySCF combines Python scripting with quantum chemistry methods for molecules and solids, including DFT, coupled cluster and multireference.
Read more
Tag: chemistry
RDKit – cheminformatics and machine-learning software
RDKit is a cheminformatics toolkit for molecular manipulation, descriptors, fingerprints, searching, database work and machine learning.
Read more
Periotable – modern periodic table app
Periotable is a modern periodic table application that presents chemical element information in a polished interface.
Read more
Cantera – chemical kinetics, thermodynamics and transport toolkit
Cantera models chemical kinetics, thermodynamics and transport, with reactor networks, flame simulations and sensitivity analysis tools.
Read more
Nucleus – browse the chemical elements
Nuclues gives you the ability to view the periodic table of the elements, as well as a variety of properties for each element,
Read more
OpenChrom – software for chromatography, spectrometry and spectroscopy
OpenChrom is software for chromatography, spectrometry and spectroscopy. Data from different systems can be imported and analyzed.
Read more
JChemPaint is a chemical 2D structure editor
JChemPaint (or JCP for short) is the editor and viewer for 2D chemical structures developed using the Chemistry Development Kit (CDK).
Read more
ChemCanvas – 2D chemical drawing tool
ChemCanvas is a chemical drawing tool. You can draw organic chemical structures and reactions very easily and quickly.
Read more
multiElement – alternative versions of the periodic table of chemical elements
multiElement offers complete encyclopedic information about each chemical element.
Read more
P-Table – terminal TUI scientific program
P-Table is a beautiful TUI periodic table for Linux terminals coded in C with no extra dependencies.
Read more
periodic-table-cli is an interactive periodic table of elements app for the console
The periodic table, in chemistry, is the organized array of all the chemical elements in order of increasing atomic number.
Read more
Orac – OpenMP/MPI molecular dynamics engine
Orac simulates solvated biomolecules using molecular dynamics, with replica exchange, metadynamics and parallel enhanced sampling.
Read more
OpenMM – high-performance toolkit for molecular simulation
OpenMM provides programmable molecular simulations with GPU acceleration, custom force expressions, integrators and Python-based workflows.
Read more
MDynaMix – general purpose molecular dynamics
MDynaMix performs molecular dynamics simulations of rigid and flexible molecules, with ensemble controls and solvation free-energy methods.
Read more
LAMMPS – classical molecular dynamics simulator
LAMMPS simulates atomistic and mesoscale materials with many force fields, parallel processing, GPU acceleration and extensible workflows.
Read more
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.
Read more
GROMACS – versatile package for molecular dynamics
GROMACS simulates molecular dynamics for proteins, lipids and other materials, with GPU acceleration, trajectory analysis and MPI support.
Read more
Psi4 – high-accuracy quantum chemistry software
Psi4 performs molecular quantum chemistry calculations with DFT, coupled-cluster methods, geometry optimisation and Python scripting.
Read more
GAMESS – ab initio molecular electronic structure software
The General Atomic and Molecular Electronic Structure System (GAMESS) is a free and open source general ab initio quantum chemistry package.
Read more
MPQC – massively parallel quantum chemistry program
MPQC carries out massively parallel electronic-structure calculations for molecules and periodic systems using distributed tensor methods.
Read more