1

MaterialsAtlas

www.materialsatlas.org

Composition/structure validation, property prediction, screening of materials, ML, composition enumeration, and more

2

Materials project

materialsproject.org

Crystal toolkit, structure predictor, phase diagram, Pourbaix Diagram, reaction calculator, interface reaction, nanoporous materials analysis, and synthesis description search

3

Aflowlib

aflowlib.org

Elastic, thermal, prototype, chull, aflow-ML for superconductor Tc, free energy and entropy, metal/insulator classification, band gap energy, bulk/shear moduli, Debye temperature, and heat capacities

4

OQMD

oqmd.org/analysis

Phase diagram, structure visualizer, and ground state analysis

5

JARVIS

jarvis.nist.gov

Web ML tools for diverse property predictions (regression/classifications)

6

Crystal.AI

crystals.ai

Prediction models of formation energy, bandgap, elastic constants, perovskite/garnet stability, and coordination from X-ray absorption spectroscopy

7

Matgenie

matgenie.

materialsvirtuallab.org

Materials analysis web app. Structurefile format conversion;symmetry analysis; structure similarity comparison; XRD calculation; and surface generation

8

Materials Cloud

materialscloud.org/

work/tools

QE input generator, chemical shift, molecular polarizability, phonon visualizer, synthesis condictionfinder, predicting oxidation states, atomic environmentfinder, electron transport, and simulation in cloud (AiiDA)

9

Bilbao crystallographic

server

www.cryst.ehu.es

Show Wyckoff positions, symmetry, and structure utility

10

Thermoelectric

thermoelectrics.

citrination.com

Predict thermoelectric materials properties

11

NIMS

mits.nims.go.jp/en/

Various databases and Composite Design & Property Prediction System

12

SUNCAT

catalysis-hub.org

Database and tools for interface science and catalysis design

13

Polymer design

reccr.chem.rpi.edu/

polymerdesign

ML for polymer design

14

Matlearn

matlearn.org

Predict Formation energy and create composition diagrams using ML to guide synthetic chemistry

15

USPEX

uspex-team.org/en

Crystal structure prediction

16

CALYPSO

calypso.cn/cdg

Crystal structure prediction

17

JAMIP

www.jamip-code.com/

Platform for feature engineering, data preprocessing, ML model building, property calculation, hpc computing management