Material Informatics Portal

Materials Project

Features

  1. Explore Materials: Search for materials information by chemistry, composition, or property
    MP-Explore Materials

  2. Structure Predictor: Use data-mined knowledge of experimental crystal data to generate potential new compounds (currently ionic systems only)
    MP-Structure Predictor

  3. Phase diagram, and more…
    MP-reaction

Lib & API

pymatgen: 1. Highly flexible classes for the representation of Element, Site, Molecule, Structure objects. 2. Extensive input/output support, including support for VASP (http://cms.mpi.univie.ac.at/vasp/), ABINIT (http://www.abinit.org/), CIF, Gaussian, XYZ, and many other file formats. 3. Powerful analysis tools, including generation of phase diagrams, Pourbaix diagrams, diffusion analyses, reactions, etc. 4. Electronic structure analyses, such as density of states and band structure. 5. Integration with the Materials Project REST API. – defect package

AFLOW

Features

  1. MendeLIB search: Search for materials information by chemistry, composition, or property
    AFLOW-MendeLIB

  2. aflow_online: Symmetry analysis AFLOW-symm

  3. aflow_ML: machine learning enter image description hereenter image description here

  4. aflow_ternary: enter image description hereenter image description here

The NOMAD Repository

AiiDa