High-throughput Density Functional Theory (DFT) property database for 3D materials calculated using the OptB88vDW functional. Contains electronic, elastic, vibrational, and piezoelectric properties for over 75,000 structures.

Large-scale database of crystal structures and property data of 3D materials computed using Density Functional Theory with the PBE exchange-correlation functional. Complements OQMD/JARVIS with different workflows and newer scale.

High-throughput Density Functional Theory (DFT) property database for 2D low-dimensional materials calculated using the OptB88vDW functional. Fills a critical dimensionality gap.

Database of ground-state properties of 3D materials computed using Density Functional Theory with the PBEsol functional. Complements PBE datasets with distinct exchange-correlation treatment.

Superconductivity benchmark database containing calculated superconducting transition temperature (Tc) values, Eliashberg functions, and electron-phonon coupling properties for 3D materials.

Computational database of phonon dispersions, vibrational properties, and electron-phonon coupling matrices calculated using DFT with PBEsol. Complements structural corpora with transport-relevant property metrics.

Thermodynamic subset of the Alexandria PBEsol database containing ground-state energy, formation energy, and stability distance values relative to the convex hull. Excellent for fast phase stability checks.

Superconductivity benchmark database containing calculated superconducting transition temperature (Tc) values and coupling constants for 2D monolayer structures. Complements 3D superconductivity set.

High-throughput computational database of structural geometries and thermodynamic properties of materials optimized using Density Functional Theory with the SCAN exchange-correlation functional.

pmd3.x Version der 42CrMoS4 Zugversuchsdaten (https://github.com/materialdigital/demodata_tensiletest_42CrMoS4/) Demonstration of modelling of material charaterization experiments with PMDco. Results of tensile tests on round bar specimens are reported. The material tested is the quenched and tempered steel 42CrMoS4. The aim of the test series is to determine the influence of different heat treatments on the tensile strength and behavior under tensile loading. Exemplary micrographs and microstructure information are provided. The compilation of all related information is still ongoing. The processes of specimen machining, heat treatment, tensile testing, and microstructure analysis have initially been described in PMDCO-2.07 based on the PMD Tensile Test Ontology (TTO). Within this dataset, a mapping in PMDCO-3.x is executed. However, the results are not officially approved. Examples of SPARQL queries are provided.

This dataset contains about 2000 results from hybrid-specimen tensile tests (both experimental and simulated). Each specimen (identified by `hyb` and optionally a human-readable `hyb_name`) is described by a structured set of metadata covering **geometry** (e.g., overlap length, ply/metal/adhesive thickness, bolt diameter), **joining concept** (binary flags for `bolt` and `adhesive`), and **process/condition information** (e.g., CFRP and metal surface preparation classes, aging state, bolt torque/prestress, friction coefficients, adhesive curing temperatures). Material properties are included for the involved constituents—**CFRP** (tensile strengths in 0°/90°), **metal** (modulus and strength), **bolt** (modulus and strength), and **adhesive** (modulus and strength)—with values coming from datasheets for experiments or serving as input parameters for simulations. Mechanical response is captured through aligned tensile-test statistics (min/max/mean) for **force**, **strain**, and **stress**, plus the full **stress–strain curve** (`stress_val` array) and an overall performance metric, the **hybrid tensile strength** (`hyb_tens_strength_val`, max stress). A boolean `simulated` indicates whether a row originates from simulation or experiment.