53 Works

EXSCLAIM! Validation Dataset - Selections from Amazon Mechanical Turk Benchmark

Eric Schwenker, Weixin Jiang, Trevor Spreadbury, Nicola Ferrier, Oliver Cossairt & Maria K. Y. Chan
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 Solvents

Logan 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.

Anisotropic Thermal Conductivity of Layered Indium Selenide

Akash Rai, J. Tyler Gish, Mark C. Hersam, David G. Cahill & Vinod K. Sangwan

Solidification of an Al-12.6wt%Cu alloy cooled from 628.0 C to 623.9 C

Kate L. M. Elder, Tiberiu Stan, Yue Sun, Xianghui Xiao & Peter W. Voorhees
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.

BCDB: The Block Copolymer Phase Behavior Database

Nathan J. Rebello & CRIPT
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...

Comprehensive Computational Dataset of Defect Properties in Zinc Blende Semiconductors

Arun Mannodi-Kanakkithodi & Maria K.Y. Chan
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...

Solidification of an Al-12.6wt%Cu alloy cooled from 624.7 C to 620.7 C

Kate L. M. Elder, Tiberiu Stan, Yue Sun, Xianghui Xiao & Peter W. Voorhees
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.

Dataset for Towards Quantum Monte Carlo Forces on Heavier Ions: Scaling Properties

Juha Tiihonen, Raymond C. Clay III & Jaron T. Krogel
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.

AXMAS Data

Raymond Osborn, Stephan Rosenkranz, Charlotte Haley, Vishwas Rao, Mihai Anitescu, Matthew Krogstad, Eun-Ah Kim & Krishnanand Mallayya
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 Letters

Omor 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

Anharmonic stabilization of ferrielectricity in CuInP2Se6

Nikhil Sivadas, Peter Doak & P. Ganesh
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.

Dataset for \"Optimized structure and electronic band gap of monolayer GeSe from quantum Monte Carlo methods\"

Hyeondeok Shin, Jaron T. Krogel, Kevin Gasperich, Paul R. C. Kent, Anouar Benali & Olle Heinonen

Metallic Glasses and their Properties

Paul M. Voyles, Lane E. Schultz, Dane Morgan & Francis Carter
A database for properties of metallic glasses.

Anomalous stopping and charge transfer in proton-irradiated graphene

Alina Kononov, André Schleife &

Controlling the symmetry of cadmium arsenide films by epitaxial strain

Tyler Pardue, Manik Goyal, Binghao Guo, Salva Salmani-Rezaie, Honggyu Kim, Olle G. Heinonen, Michelle D. Johannes & Susanne Stemmer
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...

Solidification of an Al-12.6wt%Cu alloy cooled from 627.7 C to 623.6 C

Kate L. M. Elder, Tiberiu Stan, Yue Sun, Xianghui Xiao & Peter W. Voorhees
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.

Dataset for \"Photocurrent-driven transient symmetry breaking in the Weyl semimetal TaAs\"

P. P. Orth N. Sirica M. S. Scheurer, Y.M. Dai, M.-C. Lee, P. Padmanabhan, L.T. Mix, S. W. Teitelbaum, M. Trigo, L.X. Zhao, G.F. Chen, B. Xu, R. Yang, B. Shen, C. Hu, C.-C. Lee, H. Lin, T.A. Cochran, S. A. Trugman, J.-X. Zhu, M.Z. Hasna, N. Ni, X.G. Qiu, A.J. Taylor, D.A. Yarotski, and R.P. Prasankumar
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 Computing

Logan 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.

AzoFlip: Spin-flip TDDFT Data for Non-adiabatic Dynamics of Azobenzene Derivatives

Simon Axelrod, Eugene Shakhnovich & Rafael Gomez-Bombarelli
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

A quantum Monte Carlo study of systems with effective core potentials and node nonlinearities

Haihan Zhou, Anthony Scemama, Guangming Wang, Abdulgani Annaberdiyev, Benjamin Kincaid, Michel Caffarel & Lubos Mitas
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.

Solidification of an Al-12.6wt%Cu alloy cooled from 626.2 C to 624.5 C

Kate L. M. Elder, Tiberiu Stan, Yue Sun, Xianghui Xiao & Peter W. Voorhees
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.

Atomic Structures of Glassy Silica and Jade Glass

Qi Zhou, Ying Shi, Binghui Deng, Jörg Neuefeind & Mathieu Bauchy
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.

Origin of Metal-Insulator Transitions in Correlated Perovskite Metals

M. Chandler Bennett, Guoxiang Hu, Guangming Wang, Olle Heinonen, Paul R.C. Kent, Jaron T. Krogel & P Ganesh

Sensitivity Characterization of the far-field high-energy diffraction microscopy instrument at the Advanced Photon Source

Jun-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.

XCT dataset for \"Cracking during pyrolysis of preceramic polymers within glass microtubes\"

Natalie M. Larson, John W. Williams & Frank W. Zok
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.

Registration Year

  • 2021
    53

Resource Types

  • Dataset
    53