Primers & Overviews

Machine learning for the materials scientist [part 1] [part 2]

Moneyball analogy for Citrine’s work [link]

pif JSON-based open materials data standard [documentation] [pypif] [jpif] [paper]

Datasets, Repositories, & Data-Rich Publications

Over time, these data resources will become accessible and interconnected via graphical search and API within Citrination. Get in touch if you’d like to help structure these data into pif format for ingestion, or if you’d like to provide input on the priority we should assign to onboarding various sources.

Data: General

Citrination public repository [main page] [contribute] [data management plans]

NIMS MatNavi [main page]

NIST Materials Data Repository [main page]

NIST Materials Resource Registry [main page]

NIST Standard Reference Data (free SRDs only) [main page] [citrination:SRD-13] [citrination:SRD-30] [
citrination:SRD-62] [citrination:SRD-128] [citrination:SRD-147] [citrination:SRD-205]

Physical properties of many common materials [citrination]

Wikipedia scraped chembox data [citrination]

Data: Batteries

Performance and resource considerations of Li-ion battery electrode materials [paper] [citrination]

Data: Ceramics

NIST Structural Ceramics [main page] [citrination]

Data: Chemicals

ChemSpider database, Royal Society of Chemistry [main page]

Hazardous chemicals [citrination]

PubChem, National Institutes of Health [main page]

ZINC commercial pharmaceutical molecules [main page]

Data: Crystal Structure

AFLOW Library of Crystallographic Prototypes [paper]

American Mineralogist crystal structure database [main page] [citrination]

Crystallography Open Database (COD) [main page]

Crystal prototypes [citrination]

Data: Diffraction & Spectroscopy

NIST neutron cross-sections [main page] [citrination]

NIST X-ray Transition Energies Database [main page] [citrination]

Data: Diffusion and Kinetics

High-throughput prediction of activation energy for impurity diffusion in fcc metals of Group I and VIII [paper] [citrination]

Data: Electronic & Optical Properties

Compilation of Energy Band Gaps in Elemental and Binary Compound Semiconductors and Insulators [paper] [citrination]

NREL MatDB [main page] [citrination]

Optical properties of the metals Al, Co, Cu, Au, Fe, Pb, Ni, Pd, Pt, Ag, Ti and W in the infrared and far infrared [paper] [citrination]

Data: Elements

Wikipedia scraped elemental properties [citrination]

Data: High-Throughput First Principles

AFLOW [main page] [citrination]

Computational Materials Repository, DTU [main page] [citrination]

Materials Project [main page] [citrination]

NoMaD [main page]

NREL MatDB [main page] [citrination]

OQMD [main page] [citrination]

Data: Industrial Datasheets

Additive manufacturing/3d printing database [citrination]

MatWeb [main page]

Data: Interatomic Potentials

NIST Interatomic Potentials Repository [main page]

Open Knowledge Database of Interatomic Models (Open KIM) [main page]

Data: Hydrogen Storage

Hydrogen Storage Materials Database, US Department of Energy [main page] [citrination]

Data: Mechanical Properties

Bulk modulus database [citrination]

Materials Project elastic constants [paper] [citrination]

Single-Crystal Elastic Constants for Some Oxides [citrination]

Data: Metals

Austenitic stainless steel properties, Cambridge MAP [main page] [citrination]

Bulk metallic glasses [citrination]

Chemical composition and mechanical property data for a collection of all weld metal deposits (T Cool, Cambridge) [thesis] [citrination]

Creep rupture tests on steel, Cambridge MAP [main page] [citrination]

EU steels [citrination]

Heusler alloy database, University of Alabama [main page]

Mechanical properties of carbon and alloy steels [citrination]

Nickel-based superalloy properties, Cambridge MAP [main page] [citrination]

PNNL-14116 report: high-temperature alloys for SOFCs [paper] [citrination]

Weld metal chemical analysis and charpy toughness values, Cambridge MAP [main page] [citrination]

Data: Microstructure

Simulated metal powder SEM images [data article] [raw data]

Data: Minerals

Mindat [main page]

Wikipedia scraped mineral data [citrination]

Data: Phosphors

Phosphor Informatics Based on Confirmatory Factor Analysis [paper] [citrination]

Data: Piezoelectrics

Materials Project piezoelectric database [paper] [citrination]

Data: Solar Materials

Harvard Clean Energy Project [main page] [paper] [citrination]

Data: Superconductors

NIST High Temp Superconducting Materials Database [main page] [citrination]

Data: Surfaces, Interfaces, & Catalysis

Alkane activation database [citrination]

CatApp (SUNCAT, SLAC) catalysis database [main page] [citrination]

Crystalium elemental surface energy database (UCSD, LBNL) [main page]

Segregation and embrittlement in metallic interfaces: Bounds, models, and trends (MA Gibson of Schuh group, MIT) [thesis]

Surface energy and work function of elemental metals [paper] [citrination]

Data: Thermoelectrics

TEDesignLab [main page] [citrination]

UCSB-MRL thermoelectric database [main page] [citrination]

Data: Thermophysical

AFLOW binary alloy formation energies [main page] [citrination]

AIST Thermophysical Properties Database System (TPDS) [main page]

High-Throughput Computational Screening of thermal conductivity, Debye temperature and Gruneisen parameter using a quasi-harmonic Debye Model [paper] [citrination]

Intrinsic Material Properties Dictating Oxygen Vacancy Formation Energetics in Metal Oxides [paper] [citrination]

Machine Learning Energies of 2 Million Elpasolite (ABC2D6) Crystals [paper]

NIST Ionic Liquids Database ILThermo [main page] [citrination]

NIST JANAF Thermochemical Tables (SRD-13) [main page] [citrination]

Thermal Processing Technology Center (TPTC) database of alloy thermodynamics [main page] [citrination]

Software Tools & Methods

ChemDataExtractor [main page] [paper]

COMmon Bayesian Optimization (COMBO) library [github] [paper]

Magpie [bitbucket]

Miedema Calculator [paper]

NanoHUB [main page]

NIST Materials Data Curator [github] [main page]

pyMKS [github] [main page]