Due to recent improvements in image resolution and acquisition speed, materials microscopy is experiencing an explosion of published imaging data. The standard publication format, while sufficient for traditional data ingestion scenarios where a select number of images can be critically examined and curated manually, is not conducive to large-scale data aggregation or analysis. Most images in publications are presented as components of a larger figure with their explicit context buried in the main body or...
Dataset: Datasets and Machine Learning Models for Accurate Estimates of Solvation Energy in Multiple SolventsLogan Ward, Naveen Dandu, Ben Blaiszik, Badri Narayanan, Rajeev S. Assary, Paul C. Redfern, Ian Foster & Larry A. Curtiss
Datasets and code associated with "Datasets and Machine Learning Models for Accurate Estimates of Solvation Energy in Multiple Solvents." Includes the Anaconda environment, training datasets, and model files used in the paper.
Reconstruction of X-ray projections collected as an Al-12.6wt%Cu alloy was cooled from 628.0 C to 623.9 C at a cooling rate of 1 C/min. The experiment shows dendritic growth as the sample solidifies.
The Block Copolymer Database (BCDB) is a database platform that allows a user to search, submit, visualize, and download experimental phase measurements and their associated characterization information for di- and multi-block copolymers. This database template can accommodate any number of blocks and at the time of publication contains over 5,300 block copolymer melt phase measurements mined from literature and manually curated. The chemical structure of the polymer is encoded in BigSMILES, an extension of the...
This dataset contains density functional theory (DFT) computations on point defects and impurities in several technologically relevant zinc blende semiconductors belonging to groups IV, III-V, and II-VI. Calculation folders include bulk semiconductor supercell calculations, calculations on defect-containing supercells in 7 different charge states, as well as calculations on reference elemental standard states and compounds. Shell and python-based scripts are applied on the converged calculation output files to determine the complete charge-, chemical potential-, and Fermi...
Reconstruction of X-ray projections collected as an Al-12.6wt%Cu alloy was cooled from 624.7 C to 620.7 C at a cooling rate of 1 C/min. The experiment shows dendritic growth as the sample solidifies.
QMCPACK input and output files for forces of atoms and dimers used to derive scaling properties of statistical variance and computational cost as a function of the effective pseudopotential core charge. Postprocessing facilities to analyze the data in a reblocked tail regression estimator framework.
This contains experimental data used in machine-learning and spectral analysis of single-crystal X-ray diffraction data collected at the Advanced Photon Source as part of the AXMAS project (https://cels.anl.gov/axmas). The data is made available for use in tutorial notebooks.
Dataset for \"Detecting topological phase transitions in cadmium arsenide films via the transverse magnetoresistance\" paper in Applied Physics LettersOmor F. Shoron, David A. Kealhofer, Manik Goyal, Timo Schumann, Anton A. Burkov & Susanne Stemmer
Dataset for "Detecting topological phase transitions in cadmium arsenide films via the transverse magnetoresistance" paper in Applied Physics Letters
The folder contains the input files (both for VASP and the structure files to study mode-decomposed distortions) as well as some sample post-processing files to generate the total-energy profile for anharmonic systems using CuInP2Se6 as an example. More details about our work can be found in https://arxiv.org/abs/2106.08783.
A database for properties of metallic glasses.
All the data files are in dm3 format Figure 2 and Figure 4 are from the main text Figure 2: Whole pattern (WP) and zero-order Laue zone (ZOLZ) CBED files are posted for three different zone axes ([uvw]) in a compressive (112)-oriented film. Figure 4: Whole pattern (WP) and zero-order Laue zone (ZOLZ) CBED files are posted for different zone axes ([uvw]) in both compressive and tensile (001)-oriented films. Supplementary figures: Figure S2: Additional wWhole...
Reconstruction of X-ray projections collected as an Al-12.6wt%Cu alloy was cooled from 627.7 C to 623.6 C at a cooling rate of 1 C/min. The experiment shows dendritic growth as the sample solidifies.
Data set for publication "Photocurrent-driven transient symmetry breaking in the Weyl semimetal TaAs" to appear in Nature Materials
Dataset for Colmena: Scalable Machine-Learning-Based Steering of Ensemble Simulations for High Performance ComputingLogan Ward, Ganesh Sivaraman, J. Gregory Pauloski, Yadu Babuji, Ryan Chard, Naveen Dandu, Paul C. Redfern, Rajeev S. Assary, Kyle Chard, Larry A. Curtiss, Rajeev Thakur & Ian Foster
Dataset associated with "Colmena: Scalable Machine-Learning-Based Steering of Ensemble Simulations for High Performance Computing," a paper published in the proceedings of Machine Learning in HPC Environments at SC'21. The dataset contains the source code used to produce the results in the paper, the output of all active learning runs reported in the paper, and the Jupyter notebooks used to create the figures in the paper.
Here you can find information about the quantum chemistry data accompanying our paper, "Excited state, non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential". If you use this data, please cite our paper: https://arxiv.org/abs/2108.04879
Dataset for the article "A quantum Monte Carlo study of systems with effective core potentials and node nonlinearities". The data is organized according to the figures shown in the article.
Reconstruction of X-ray projections collected as an Al-12.6wt%Cu alloy was cooled from 626.2C to 624.5C at a cooling rate of 0.5 C/min. The experiment shows dendritic growth as the sample solidifies.
The dataset contains the atomic configurations of glassy silica (SiO2) and Jade Glass generated by molecular dynamics (MD) and force-enhanced atomic refinement (FEAR). The configurations have the LAMMPS Data format. Computed neutron structure factors and ring size distribution (using the Guttman definition) are also provided as an Excel file.
Sensitivity Characterization of the far-field high-energy diffraction microscopy instrument at the Advanced Photon SourceJun-Sang Park, Hemant Sharma & Peter Kenesei
FF-HEDM data with systematic sample motions to characterize the angular and translational sensitivity of the APS HEDM instrument at the 1-ID beamline.
The dataset consists of X-ray Computed Tomography (XCT) scans and complementary data for observation of cracking during pyrolysis of preceramic polymers within glass microtubes.