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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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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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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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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Mm2cML

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  • Document quality 2 ★★☆

Mm2cML is a web application that structure files can be generated from molecular model images. By carrying out three-dimensional reconstruction using OpenMVG and OpenMVS from molecular model images photographed by smartphones or digital cameras, and arranging atoms on the basis of them, users can obtain structure files (CML format) usable for molecular simulation. The simulation can be carried out on the basis of the structure examined using the molecular model in the real world.

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Cambridge Structure Database (CSD)

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  • Document quality 0 ☆☆☆

A fee-charging structure database of organic materials crystal structures. Three-dimensional structure data of small molecules and metal-organic crystals determined by the X-ray diffraction measurement can be downloaded. The data are compiled and distributed by the Cambridge Crystallographic Data Centre (CCDC).

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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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CASTEP

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  • Document quality 3 ★★★

Software for first-principles calculation based on pseudo-potential and plane-wave basis. This software performs electronic-state calculation of various systems by density functional theory, and can treat structure optimization, excited-state analysis, and so on. This software can be applied to many physical phenomena such as catalysis reaction, calculation of phase diagram, etc. There are many users of this payware in the world.

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SpringerMaterials

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  • Document quality 3 ★★★

A comprehensive online database for materials science. It covers 3,000 kinds of property information (crystal structure, phase diagrams, thermophysical property data, etc.) and 290,000 kinds of material data and provides efficient information search for these data. A variety of analytics tools, including data integration, graphing and customizable data visualization, are also available.

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CHARMM

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  • Document quality 2 ★★☆

A general-purpose application for molecular dynamics simulation equipped with many tools. This package was originally developed for biomolecules (peptides, proteins, nuclear acids, etc.), and the current version can perform molecular dynamics simulation for various systems such as solutions, crystals, membranes, and so on. It supports several sampling methods and calculation of free energy. It also supports various computing environments including both serial and parallel computers.

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