Materials Project

A results database of first-principle calculation for material science. This database provides numerical data of crystal structures, band structures, thermodynamic quantities, phase diagrams, magnetic moments, and so on. This site is maintained by a research group of MIT, and has extensive data of materials related to lithium battery. In addition to a user interface based on web browsers, an http-based API is also provided to enable user-defined material screening. This database can be used without charge after registration.

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AFLOWLIB

A results database of first-principle calculation for material science. This database provides numerical data of crystal structures, band structures, thermodynamic quantities, phase diagrams, magnetic moments, and so on. This site is maintained by a research group of Duke University, and in particular, has extensive data of Heusler alloys. In addition to a user interface based on web browsers, an http-based API is also provided to enable user-defined material screening. This database can be used without charge after registration.

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MatNavi

A database of structures and properties for various materials including polymers and inorganic substances. This database is maintained by National Institute of Materials Science (NIMS), and provides crystal structures, various physical properties, and phase diagrams for material science via a user interface based on web browsers. This database also provides calculation results of phase diagrams and electronic structures. This database can be used without charge after registration.

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Q-Chem

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  • Document quality 2 ★★☆

An application for ab initio quantum chemical calculation. This application can calculate molecular structures, chemical reactivity, frequency analysis, electron spectrum, and NMR spectrum with high accuracy. It implements the density functional theory, the Hartree-Fock(HF) method as well as recently developed methods such as the post-HF correlation method. It also has GUI for molecular modeling and a tool for preparation of input files.

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Gaussian

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  • Document quality 3 ★★★

Standard payware for ab-initio quantum chemical calculation. This package performs electronic-state simulation of molecules by various quantum chemical theory such as Hartree-Fock theory, density functional theory, configuration interaction theory, etc. This package can perform structure optimization, calculation of transition states, evaluation of optical responses with high speed, and have many users in the world.

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ADF

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  • Document quality 3 ★★★

Payware for quantum chemical calculation based on the density functional theory. This application supports relativistic effects needed in treatment of transition-metal complexes and heavy elements, and can also treat effect of solvents with the method of COSMO and 3D-RISM. In addition to ordinal optical spectra, it can evaluate various spectra data such as NMR, atomic vibration, electron spin resonance, and nuclear quadrupole resonance (NQR).

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J-OCTA

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  • Document quality 3 ★★★

A unified application for soft materials simulation. This is a commercial application based on OCTA, and includes modeling/analysis tools for individual simulation engines, use-case databases, tools for structure-property relationship analysis as well as basic functions of OCTA. In particular, VSOP, an original solver for molecular dynamics, is added for fast simulation by MPI parallel computing.

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Molpro

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  • Document quality 2 ★★☆

Payware for first-principles quantum chemical calculation. This application performs molecular orbital calculation based on Hartree-Fock approximation, density functional method, and post-HF methods such as MP, f12, multi-configuration SCF, and coupled cluster method. It also implements calculation by path-integral instanton, quantum Monte Carlo, and density-matrix renormalization group method.

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VASP

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  • Document quality 3 ★★★
Program package for first-principles calculation based on PAW-type pseudo-potential. This package performs electronic-state calculation of various physical systems by density functional theory with high speed, and can be used for structure optimization, evaluation of response functions, and chemical reaction. There are many users in the world, and detailed information, manuals, and tutorials are well prepared.
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GAMESS-UK

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  • Document quality 2 ★★☆

An application for ab initio quantum chemical calculation. This application performs electronic structure calculation of molecules by the Hartree-Fock, density functional, many-body perturbation, configuration interaction theories, and so on. This application is free only for academic use in United Kingdom. Although it histrically shares core programs with GAMESS-US, different functions have been added in later development.

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