Materials Project is an open database of computed materials properties aiming to accelerate materials science research. The resources in this OpenData dataset contain the raw, parsed, and build data products.

NIST has accumulated a valuable and comprehensive collection of thermal conductivity data from measurements performed with a 200-mm square guarded-hot-plate apparatus. The guarded-hot-plate test method is arguably the most accurate and popular method for determination of thermal transmission properties of flat, homogeneous specimens under steady state conditions. Several organizations, including ASTM and ISO, have standardized the method. Version 1.0 of the database includes data for over 2000 measurements, covering several categories of materials including concrete, fiberboard, plastics, thermal insulation, and rubber. The data cover a temperature range corresponding to most building applications; however, the majority of the measurements were conducted at 24° C (75° F). Web version 1.0

This database contains cryogenic material property data.

This repository contains two datasets for our recent work "Learning Properties of Ordered and Disordered Materials from Multi-fidelity Data". The first data set is a multi-fidelity band gap data for crystals, and the second data set is the molecular energy data set for molecules.1. Multi-fidelity band gap data for crystalsThe full band gap data used in the paper is located at band_gap_no_structs.gz. Users can use the following code to extract it. import gzipimport jsonwith gzip.open("band_gap_no_structs.gz", "rb") as f: data = json.loads(f.read())data is a dictionary with the following format{"pbe": {mp_id: PBE band gap, mp_id: PBE band gap, ...},"hse": {mp_id: HSE band gap, mp_id: HSE band gap, ...},"gllb-sc": {mp_id: GLLB-SC band gap, mp_id: GLLB-SC band gap, ...},"scan": {mp_id: SCAN band gap, mp_id: SCAN band gap, ...},"ordered_exp": {icsd_id: Exp band gap, icsd_id: Exp band gap, ...},"disordered_exp": {icsd_id: Exp band gap, icsd_id: Exp band gap, ...}}where mp_id is the Materials Project materials ID for the material, and icsd_id is the ICSD materials ID. For example, the PBE band gap of NaCl (mp-22862, band gap 5.003 eV) can be accessed by data['pbe']['mp-22862']. Note that the Materials Project database is evolving with time and it is possible that certain ID is removed in latest release and there may also be some band gap value change for the same material. To get the structure that corresponds to the specific material id in Materials Project, users can use the pymatgen REST API. 1.1. Register at Materials Project https://www.materialsproject.org and get an API key.1.2. In python, do the following to get the corresponding computational structure. from pymatgen import MPRester mpr = MPRester(#Your API Key) structure = mpr.get_structure_by_material_id(#mp_id)A dump of all the material ids and structures for 2019.04.01 MP version is provided here: https://ndownloader.figshare.com/files/15108200. Users can download the file and extract the material_id and structure from this file for all materials. The structure in this case is a cif file. Users can use again pymatgen to read the cif string and get the structure. from pymatgen.core import Structurestructure = Structure.from_str(#cif_string, fmt='cif')For the ICSD structures, the users are required to have commercial ICSD access. Hence the structures will not be provided here.2. Multi-fidelity molecular energy dataThe molecule_data.zip contains two datasets in json format. 2.1 G4MP2.json contains two fidelity G4MP2 (6095) and B3LYP (130831) calculations results on QM9 molecules {"G4MP2": {"U0": {ID: G4MP2 energy (eV), ...}, { "molecules": {ID: Pymatgen molecule dict, ...}},"B3LYP": {"U0": {ID: B3LYP energy (eV), ...} {"molecules": {ID: Pymatgen molecule dict, ...}}}2.2 qm7b.json contains the molecule energy calculation resultsi for 7211 molecules using HF, MP2 and CCSD(T) methods with 6-31g, sto-3g and cc-pvdz bases. {"molecules": {ID: Pymatgen molecule dict, ...},"targets": {ID: {"HF": {"sto3g": Atomization energy (kcal/mol), "631g": Atomization energy (kcal/mol), "cc-pvdz": Atomization energy (kcal/mol)}, "MP2": {"sto3g": Atomization energy (kcal/mol), "631g": Atomization energy (kcal/mol), "cc-pvdz": Atomization energy (kcal/mol)}, "CCSD(T)": {"sto3g": Atomization energy (kcal/mol), "631g": Atomization energy (kcal/mol), "cc-pvdz": Atomization energy (kcal/mol)}, ...}}}

This dataset contains key characteristics about the data described in the Data Descriptor A database of battery materials auto-generated using ChemDataExtractor. Contents:

    1. human readable metadata summary table in CSV format


    2. machine readable metadata file in JSON format

Two-dimensional (2D) materials are among the most promising candidates for beyond silicon electronic and optoelectronic applications. Recently, their recognized importance, sparked a race to discover and characterize new 2D materials. Within few years the number of experimentally exfoliated or synthesized 2D materials went from a couple of dozens to few hundreds while the number theoretically predicted compounds reached a few thousands. In 2018 we first contributed to this effort with the identification of 1825 compounds that are either easily (1036) or potentially (789) exfoliable from experimentally known 3D compounds. In the present work we report on the new materials recently added to the 2D-portfolio thanks to the extension of the screening to an additional experimental database (MPDS) as well as the most up-to-date versions of the two databases (ICSD and COD) used in our previous work. This expansion led to the discovery of an additional 1252 unique monolayers bringing the total to 3077 compounds and, notably, almost doubling the number of easily exfoliable materials (2004). Moreover, we optimized the structural properties of all the materials (regardless of their binding energy or number of atoms in the unit cell) as isolated mono-layer and explored their electronic band structure. This archive entry contains the database of 2D materials in particular it contains the structural parameters for all the 3077 structures of the global Material Cloud 2D database as extracted from their bulk 3D parent, 2710 optimized 2D structures and 2345 electronic band structure together with the provenance of all data and calculations as stored by AiiDA.

The document contains the comprehensive ‘one-stop’ material properties database developed by the GEOLAB consortium for the typical soils and constitutive models used in the GEOLAB facilities. The said database was developed to support the use and re-use of the quality experimental data from the GEOLAB Transnational Access projects.

We propose MatSci ML, a novel benchmark for modeling MATerials SCIence using Machine Learning methods focused on solid-state materials with periodic crystal structures. Applying machine learning methods to solid-state materials is a nascent field with substantial fragmentation largely driven by the great variety of datasets used to develop machine learning models. This fragmentation makes comparing the performance and generalizability of different methods difficult, thereby hindering overall research progress in the field. Building on top of open-source datasets, including large-scale datasets like the OpenCatalyst Project, OQMD, NOMAD, the Carolina Materials Database, and Materials Project, the MatSci ML benchmark provides a diverse set of materials systems and properties data for model training and evaluation, including simulated energies, atomic forces, material bandgaps, as well as classification data for crystal symmetries via space groups. The diversity of properties in MatSci ML makes the implementation and evaluation of multi-task learning algorithms for solid-state materials possible, while the diversity of datasets facilitates the development of new, more generalized algorithms and methods across multiple datasets. In the multi-dataset learning setting, MatSci ML enables researchers to combine observations from multiple datasets to perform joint prediction of common properties, such as energy and forces. Using MatSci ML, we evaluate the performance of different graph neural networks and equivariant point cloud networks on several benchmark tasks spanning single task, multitask, and multi-data learning scenarios. Our open-source code is available at https://github.com/IntelLabs/matsciml.

Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven ex- ploration and design of amorphous materials is hampered by the absence of a com- prehensive database covering a broad chemical space. In this work, we present the largest computed amorphous materials database to date, generated from sys- tematic and accurate ab initio molecular dynamics (AIMD) calculations. We also show how the database can be used in simple machine-learning models to connect properties to composition and structure, here specifically targeting ionic conductiv- ity. These models predict the Li-ion diffusivity with speed and accuracy, offering a cost-effective alternative to expensive density functional theory (DFT) calculations. Furthermore, the process of computational quenching amorphous materials provides a unique sampling of out-of-equilibrium structures, energies, and force landscape, and we anticipate that the corresponding trajectories will inform future work in uni- versal machine learning potentials, impacting design beyond that of non-crystalline materials.

The database includes mechanical data for structure-properties relationships and mechanical modeling of elastic impact protection foams from a variety of imaging (micro-computed tomography, digital image correlation) and force-sensing instruments (dynamic mechanical analysis, universal test system) under a wide range of experimental conditions and modes. The data repository includes directories for: dynamic mechanical analysis raw data, results, and analysis tools; intermediate rate (servo-hydraulic UTS based) raw data including 2D digital image correlation (DIC) images, results, and analysis tools; quasi-static rate (electro-mechanical UTS based) raw data including 2D digital image correlation (DIC), results, and analysis tools; micro-computed tomography data including raw volume images, filtered images, binarized images, other results, and analysis tools; and, instrumented drop tower data including backface force, high speed video, and results and analyzed data, Fourier Transform Infrared (FTIR) spectra, and differential scanning calorimetry (DSC) data.For more information see the readme and data documentation in each respective directory. A paper describing data collection, analysis, and database documentation is available here: https://doi.org/10.1038/s41597-023-02092-4. A repository containing example usage code is available at: https://github.com/materials-data-facility/foam_db. File formats for data include .txt, .xls, .tri, .tprc, .rcp, .py, .m, .csv, .mat, .vtk, .spa, .exp, .stl, and .tif.

Dataset accompanying the publication 'M. Cermak, N. Perez, and M. Bahrami, 'Material properties and structure of natural graphite sheet', Science and Technology of Advanced Materials, 2020'.

The dataset contains the raw data related to the measurements of material properties, implementation of data processing in Matlab and Microsoft Excel, and microscope images of the material structure.

An in-house developed finite-difference time-domain (FDTD) code has been used to simulate certain patterned defects as found in the semiconductor industry. Intrinsic to FDTD is the establishment of a simulation domain, a 3-D matrix of some arbitrary size (X, Y, Z) comprised of smaller cells (in our case, cubic with side length x), with each cell indexed to a material (including the vacuum) to form the geometry. Although the specific text files used as inputs to the in-house FDTD engine are provided, such files are likely incompatible with external FDTD solutions for the replication of our results. Therefore, entire 3-D matrices for our simulations have been reduced to single-vector, readable ASCII data files indexing the geometry and materials of the system, accompanied by text files that supply the optical constants used in the simulation as well as cross-sectional images that allow verification by others of their reconstruction of the 3-D matrix from the supplied 1-D ASCII data files.

The NIST/ARPA-E Database of Novel and Emerging Adsorbent Materials is a free, web-based catalog of adsorbent materials and measured adsorption properties of numerous materials obtained from article entries from the scientific literature. Search fields for the database include adsorbent material, adsorbate gas, experimental conditions (pressure, temperature), and bibliographic information (author, title, journal), and results from queries are provided as a list of articles matching the search parameters. The database also contains adsorption isotherms digitized from the cataloged articles, which can be compared visually online in the web application or exported for offline analysis.

The mission of the High Throughput Experimental Materials Database (HTEM DB) is to enable discovery of new materials with useful properties by releasing large amounts of high-quality experimental data to public. The HTEM DB contains information about materials obtained from high-throughput experiments at the National Renewable Energy Laboratory (NREL).

Search, select and download REMD materials data with RESTful API backed search-form which supports both simple and complex logical queries

Data created at the European Commission JRC in the scope of the EERA JPNM pilot project NINA on the topic of nanoindentation for nuclear applications.

This dataset consists of

1) Excel sheets with material properties for a) a collection of historic building materials and b) insulation materials suited for internal insulation. Material properties were collected from all RIBuild partner countries. The main purpose was to locate data set not included in the DELPHIN database that contained the needed data for DELPHIN simulations.

2) Excel sheets with material properties for specific historic building materials used in Italy and Switzerland. As these materials were supposed to be included in hygrothermal simulations with DELPHIN performed in RIBuild, a full material characterization was required as described in RIBuild deliverable D2.1 and in the DELPHIN specifications. Material characterization was performed at RTU.

Requirements concerning input need for DELPHIN simulations are described in RIBuild deliverable D2.1.

Overview of data files to be found in 'RIBuild data WP2 Mat Prop' as part of this dataset.

Titan has a diverse range of materials in its atmosphere and on its surface: the simple organics that reside in various phases (gas, liquid, ice) and the solid complex refractory organics that form Titan's haze layers. These materials all actively participate in various physical processes on Titan, and many material properties are found to be important in shaping these processes. Future in-situ exploration on Titan would likely encounter a range of materials, and a comprehensive database to archive the material properties of all possible material candidates will be needed.

Here we archive several important material properties of the organic liquids, ices, and the refractory hazes on Titan that are available in the literature and/or that we have computed. These properties include thermodynamic properties (phase change points, sublimation and vaporization saturation vapor pressure, and latent heat), physical property (density), and surface properties (liquid surface tensions and solid surface energies).

We have archived all the data involved in our first paper (https://arxiv.org/abs/2210.01394 for the Arxiv version and https://doi.org/10.3847/1538-4365/acc6cf for the publisher version) here to make them available to the science community. These data can be used as inputs for various theoretical models to interpret current and future remote sensing and in-situ atmospheric and surface measurements on Titan. The material properties of the simple organics may also be applicable to giant planets and icy bodies in the outer solar system, interstellar medium, and protoplanetary disks.

The "Summary of Data Tables and Jupyter Notebook Files" summarizes the names of all the data files (.csv) and Jupyter Notebook files (.ipynb) and their corresponding Tables in the paper.

Please cite our paper in your use of the data: Yu et al. (2023), https://doi.org/10.3847/1538-4365/acc6cf

Yu, X., Yu, Y., Garver, J., Li, J., Hawthorn, A., Sciamma-O’Brien, E., ... & Barth, E. (2023). Material Properties of Organic Liquids, Ices, and Hazes on Titan. The Astrophysical Journal Supplement Series, 266(2), 30.

Data created at the European Commission JRC during the H2020 project on multiscale modeling for fusion and fission materials (M4F), funded from the Euratom research and training programme 2014-2018 under grant agreement No. 755039.

This compilation of outgassing data of materials intended for spacecraft use were obtained at the Goddard Space Flight Center (GSFC), utilizing equipment developed at Stanford Research Institue (SRI) under contract to the Jet Propulsion Laboratory (JPL). SRI personnel developed an apparatus for determining the mass loss in vacuum and for collecting the outgassed products. Their report (Reference 1), which contained data from June 1964 to August 1967, served well as a foundation for selecting spacecraft materials with low outgassing properties. The apparatus was also constructed at GSFC and, based on the SRI data and GSFC data, a GSFC report (Reference 2) was published. That report included data for those materials meeting two criteria: a maximum total mass loss (TML) of 1.0 percent and maximum collected volatile condensable material (CVCM) of 0.10 percent. After a series of tests and verification of procedures, an American Society for Testing and Materials (ASTM) Standard Test Method was developed, based upon this apparatus. The method, 'Total Mass Loss (TML) and Collected Volatile Condensable Materials (CVCM) from Outgassing in a Vacuum Environment,' is identified as E 595-77/84/90. The data developed through the years have been reported in References 3, 4, 5, 6, 7, 8, and 9 as a means of assisting in selecting materials for space flight use.