345 Works

Dataset for \"Manipulating magnetism in the topological semimetal EuCd2As2\" published in Physical Review B (R) 2020

Na Hyun Jo, Brinda Kuthanazhi, Yun Wu, Erik Timmons, Tae-Hoon Kim, Lin Zhou, Lin-Lin Wang, Benjamin G. Ueland, Andriy Palasyuk, Dominic H. Ryan, Robert J. McQueeney, Kyungchan Lee, Benjamin Schrunk, Anton A. Burkov, Ruslan Prozorov, Sergey L. Bud'ko, Adam Kaminski & Paul C. Can eld
Dataset for "Manipulating magnetism in the topological semimetal EuCd2As2" published in Physical Review B (R) 2020 The data is provided for each figure panel as indicated by file name. The data is in following forms: 1) Figure 1 data are xy format in Excel file. 2) ARPES color plot: 2D matrix data in delimited format 3) Energy distribution plots: first column is binding energy, rest are the intensities for each energy point. 3) Momentum distribution...

Dataset for Doping a bad metal: Origin of suppression of the metal-insulator transition in nonstoichiometric VO2

P. Ganesh, Frank Lechermann, Ilkka Kylanpaa, Jaron T. Krogel, Paul R. C. Kent & Olle Heinonen

Data set for \"Gapless Dirac surface states in the antiferromagnetic topological insulator MnBi2Te4\" published in the Phsycial Review B(R) 2020

Przemyslaw Swatek, Yun Wu, Lin-Lin Wang, Kyungchan Lee, Benjamin Schrunk, Jiaqiang Yan & Adam Kaminski
Data set for "Gapless Dirac surface states in the antiferromagnetic topological insulator MnBi2Te4" by P. Swatek et al., published in the Physical Review B(R) 2020. The data is provided for each figure panel as indicated by file name. The data is in following forms: 1) ARPES color plot: 2D matrix data in delimited format 2) Calculation - constant energy plots: vectors for XY type plots 3) Calculation - band dispersion: first column is momentum (x-axis)...

Anisotropic Thermal Conductivity of Layered Indium Selenide

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

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.

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.

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.

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...

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...

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.

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

Surrogate Hessian Accelerated Structural Optimization for Stochastic Electronic Structure Theories

Juha Tiihonen, Paul R. C. Kent & Jaron T. Krogel
The data in this repository comprise the original runs, including input and output data, for the diffusion Monte Carlo structural relaxation examples given in the publication for the benzene, coronene, and ovalene molecules. This repository also includes the original code implementation of the Surrogate Hessian Accelerated Structural Optimization Method that was used to relax these molecules.

Visualizing Thermally Activated Memristive Switching in Percolating Networks of Solution‐Processed 2D Semiconductors

Vinod K. Sangwan, Sonal V. Rangnekar, Joohoon Kang, Jianan Shen, Hong‐Sub Lee, David Lam, Junhua Shen, Xiaolong Liu, Ana C. M. Moraes, Lidia Kuo, Jie Gu, Haihua Wang & Mark C. Hersam
Memristive systems present a low-power alternative to silicon-based elec-tronics for neuromorphic and in-memory computation. 2D materials have been increasingly explored for memristive applications due to their novel biomimetic functions, ultrathin geometry for ultimate scaling limits, and potential for fabricating large-area, flexible, and printed neuromorphic devices. While the switching mechanism in memristors based on single 2D nanosheets is similar to conventional oxide memristors, the switching mechanism in nanosheet composite films is complicated by the interplay of...

Thermoreflectance Imaging of (Ultra)wide Band-Gap Devices with MoS2 Enhancement Coatings

Riley Hanus, Sonal V. Rangnekar, Shahab Mollah, Kamal Hussain, Nicholas Hines, Eric Heller, Mark C. Hersam, Asif Khan & Samuel Graham
Measuring the maximum operating temperature within the channel of ultrawide band-gap transistors is critically important since the temperature dependence of the device reliability sets operational limits such as maximum operational power. Thermoreflectance imaging (TTI) is an optimal choice to measure the junction temperature due to its submicrometer spatial resolution and submicrosecond temporal resolution. Since TTI is an imaging technique, data acquisition is orders of magnitude faster than point measurement techniques such as Raman thermometry. Unfortunately,...

Electronic structure of alpha-RuCl3 by fixed-node and fixed-phase diffusion Monte Carlo methods

Abdulgani Annaberdiyev, Cody A. Melton, Guangming Wang & Lubos Mitas
Data for "Electronic structure of alpha-RuCl3 by fixed-node and fixed-phase diffusion Monte Carlo methods"

Data for Large Area, High Resolution Mapping of Approximate Rotational Symmetries in a Pd77.5Cu6Si16.5 Metallic Glass Thin Film

Huang. Shuoyuan, Carter Francis, John Sunderland, Vrishank Jambur, Izabela Szlufarska & Paul M. Voyles
Data for "Large Area, High Resolution Mapping of Approximate Rotational Symmetries in a Pd77.5Cu6Si16.5 Metallic Glass Thin Film" by Shuoyuan Huang, Carter Francis, John Sunderland, Vrishank Jambur, Izabela Szlufarska, and Paul M Voyles. Contains molecular dynamics simulated structures of Al-Sm metallic glasses and electron nanodiffraction simulations from those structures, electron nanodiffraction data from Pd-Cu-Si metallic glass thin films under various experimental conditions, and analysis of those data using symmetry coefficients.

Machine learning bandgaps of double perovskites

G. Pilania, A. Mannodi-Kanakkithodi, B. P. Uberuaga, R. Ramprasad, J. E. Gubernatis & T. Lookman
Dataset containing DFT-calculated band gaps of 1306 double perovskite oxide materials

Charting the complete elastic properties of inorganic crystalline compounds

Maarten de Jong, Wei Chen, Thomas Angsten, Anubhav Jain, Randy Notestine, Anthong Gamst, Marcel Sluiter, Chaitanya Krishna Ande, Sybrand van der Zwaag, Jose J. Plata, Cormac Toher, Stefano Curtarolo, Gerbrand Ceder, Kristin A. Persson & Mark Asta
Dataset containing DFT-calculated elastic properties for 1181 materials

A mechanics-based approach to realize high-force capacity electroadhesives for robots

David J. Levine, Gokulanand M. Iyer, Kevin T. Turner & James H. Pikul

First-principles investigation of phase stability in layered NaxCrO2

Jonas L. Kaufman & Anton Van der Ven
The dataset contains VASP calculations for Na-vacancy orderings in layered host structures of NaxCrO2 enumerated using the CASM code (https://github.com/prisms-center/CASMcode), as well as calculations of magnetic orderings and CrO2 structures with Cr migrated to tetrahedral sites.

The Mechanism of Eutectic Growth in Highly Anisotropic Materials

Ashwin J. Shahani, Xianghui Xiao & Peter W. Voorhees
This data was collected to study the growth process of an irregular eutectic from a featureless liquid. An irregular eutectic (such as Al-Ge in this work) consists of a faceted constituent (e.g., Si or Ge) and a nonfaceted one (e.g., Al or Ag) which may grow in a coupled manner. The growth process of an irregular eutectic alloy remains poorly understood due to the lack of 4D (i.e., 3D space plus time) resolved data. Thus,...

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