Autonomous SAXS mapping of sDSA sample. Experimental transmission small-angle x-ray scattering (TSAXS) data collected as a function of position for a selective directed self-assembly (sDSA) combinatorial sample. Sample was a grid of lithographically-defined chemical patterns (varying pitch and dose) with a blend of block copolymer materials cast on top. Measurement positions were selected machine-learning algorithm implementing a Gaussian Process (GP) method. Dataset contains raw SAXS detector images, as well as analysis results converting the image...

4D STEM data for orientation mapping of phenanthroperylene ester anisotropic molecular glass thin films. Raw nanodiffraction data, intermediate analyses, and derived orientation maps for samples with varying domain size as a function of substrate temperature during deposition. Additional datasets from samples cooled for a higher temperature liquid crystal phase.

Scanning electron microscopy (SEM) images (top-view and perspective view) of a variety of block copolymer (BCP) thin films. The films were formed by layering different BCP types and thermally annealing (at various temperatures and annealing times). The SEM images provide information about the nanostructure that forms as a result of the particular preparation/annealing history.

Trained machine learning models on the [ocelot_chromophore_v1 dataset](https://acdc.alcf.anl.gov/mdf/detail/ocelot_chromophore_v1_v1.1/).

Multimodal datasets of materials are rich sources of information which can be leveraged for expedited discovery of process-structure-property relationships and for designing materials with specific structures and/or properties. Here, we provide a multimodal dataset of magnetron sputter-deposited molybdenum (Mo) thin films, which are used in a variety of industries including high temperature applications, photovoltaics, and microelectronics. A process space consisting of 27 unique combinations of sputter power and Argon (Ar) deposition pressure was explored. The...

This dataset contains DFT computations on 550 halide perovskite compounds, 90 of which are pure ABX3 compositions and the remaining involve mixing/alloying at the A, B or X sites. Computation folders include geometry optimization using GGA-PBE and HSE06, optical absorption calculations, vacancy defect calculations, and dielectric constant calculations. Machine learning models were trained using this data to accelerate the prediction of stability and optoelectronic properties of a combinatorial perovskite dataset. One publication is currently under...

Dataset containing DFT-calculated work functions of (001) oriented, AO- and BO2-terminated perovskite surfaces

Dataset containing experimentally measured superconducting critical temperatures for 16414 materials

The database includes 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...

Dataset for formation energies of VPt2 and CuI using DFT (PBE, SCAN, PBE0, and PBE0-SO) and QMC(DMC). All files are input and output files are in the Quantum espresso and DIRAC code format and QMCPACK format.

Bacterial biofilms associated with implants remain a significant source of infections in dental, implant, and other healthcare industries due to challenges in biofilm removal. Biofilms consist of bacterial cells surrounded by a matrix of extracellular polymeric substance (EPS), which protects the colony from many countermeasures, including antibiotic treatments. Biofilm EPS composition is also affected by environmental factors. In the oral cavity, the presence of sucrose affects the growth of Streptococcus mutans that produce acids, eroding...

Dataset containing DFT-calculated O p-band center energies for 2912 perovskite oxides

TDDFT simulations of light-ion irradiated graphene performed with Qbox/Qb@ll (https://github.com/LLNL/qball)

1. Files for the DFT calculations of i) Td phase (WTe2) - scf input, scf output, bands input , ii) Td' phase (WLi0.5Te2) - scf input, scf output, bands input, using Quantum Espresso software package 2. Pseudopotential files for PAW-PBE, fully relativistic calculations

This data is of a 3d-printed steel cylindrical specimen (nominal diameter 6-millimeter) scanned under monochromatic hard X-ray. The mosaic comprised of 3 horizontal and 6 vertical positions (total 18 scans). The field-of-view for each scan was approximately 2.2 mm wide and 1.4 mm tall with 1.17 micrometer voxel size. With an exposure time of 0.13 milliseconds for 3000 projections, scanning this mosaic took ~2 hours not counting instrument-specific overheads in moving motors to reposition the...

This dataset contains summary inputs and outputs generated for the Paper "Approaching QMC quality energetics throughout chemical space using scalable quantum machine learning" By B. Huang, O. Anatole von Lilienfeld, J. T. Krogel and A. Benali. Included in the dataset are energies for 1175 molecules calculated with varying methods, associated error calculations, and molecular structures in XYZ and pymatgen Molecule formats. Raw data for these calculations are available at https://doi.org/10.18126/hxlp-v732

VASP run directory for SiO2 polymorphs

Scanning electron microscope (SEM) images collected on a combinatorial samplel used in an autonomous SAXS mapping experiment. The sample is a selective directed self-assembly (sDSA) combinatorial sample. Sample was a grid of lithographically-defined chemical patterns (varying pitch and dose) with a blend of block copolymer materials cast on top.