66 Works

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.

Gladier - Linking Scientific Instruments and Computation - Example Data

Rafael Vescovi, Ryan Chard, Nickolaus Saint, Ben Blaiszik, Jim Pruyne, Tekin Bicer, Alex Lavens, Zhengchun Liu, Michael E. Papka, Suresh Narayanan, Nicholas Schwarz, Kyle Chard & Ian Foster
This dataset includes test data to reproduce and build upon the results in the paper "Linking Scientific Instruments and Computation: Patterns, Technologies, Experiences" to appear. The dataset includes example datasets from four use cases High Energy Diffraction Microscopy (HEDM), BraggNN, Ptychography, and Serial X-ray Crystallography.

Dataset for \"Bioapatite in shark centra studied by wide angle and by small angle x-ray scattering\"

Jun-Sang Park, Jonathan Almer, Kelsey C. James, Lisa J. Natanson & Stuart Stock
This is the raw WAXS and SAXS patterns from the Advanced Photon Source 1-ID beamline for the paper titled "Bioapatite in shark centra studied by wide angle and by small angle x-ray scattering" published in Journal of the Royal Society Interface. The WAXS patterns were acquired using the HYDRA array with only GE2 panel active. The SAXS patterns were acquired using the Pixirad detector. The instrument parameters are available as GSAS-2 imctrl file. Also a...

Error assessment and optimal cross-validation approaches in machine learning applied to impurity diffusion

Haijin Lu, Nan Zou, Ryan Jacobs, Ben Afflerbach, Xiao-Gang Lu & Dane Morgan
Dataset containing DFT-calculated dilute alloy impurity diffusion barriers for 408 host-impurity pairs

Experimental thermal conductivity database from Citrination

Citrine Informatics
Dataset containing experimentally measured thermal conductivities for 872 materials

High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials

Ioannis Petousis, David Mrdjenovich, Eric Ballouz, Miao Liu, Donald Winston, Wei Chen, Tanja Graf, Thomas D. Schladt, Kristin A. Persson & Fritz B. Prinz
Dataset containing DFT-calculated dielectric properties for 1056 materials

Physical Property Scaling Relationships for Polyelectrolyte Complex Micelles

Alexander E. Marras, Trinity R. Campagna, Jeffrey R. Vieregg & Matthew V. Tirrell
Raw SAXS data used in this manuscript

Key properties of inorganic thermoelectric materials tables

Robert Freer, Dursun Ekren, Tanmoy Ghosh, Kanishka Biswas, Pengfei Qiu, Shun Wan, Lidong Chen, Shen Han, Chenguang Fu, Tiejun Zhu, A K M Ashiquzzaman Shawon, Alexandra Zevalkink, Kazuki Imasato, G. Jeffrey Snyder, Melis Ozen, Kivanc Saglik, Umut Aydemir, Raúl Cardoso-Gil, E Svanidze, Ryoji Funahashi, Anthony V Powell, Shriparna Mukherjee, Sahil Tippireddy, Paz Vaqueiro, Franck Gascoin … & Takao Mori
This Dataset presents tables of key thermoelectric properties, which define thermoelectric conversion efficiency, for a wide range of inorganic materials. The 12 families of materials included in these tables are primarily selected on the basis of well established, internationally-recognised performance and promise for current and future applications: Tellurides, Skutterudites, Half Heuslers, Zintls, Mg-Sb Antimonides, Clathrates, FeGa3–type materials, Actinides and Lanthanides, Oxides, Sulfides, Selenides, Silicides, Borides and Carbides. As thermoelectric properties vary with temperature, data are...

Supplemental data for \"Computational discovery of high charge mobility self-assembling π-conjugated peptides\"

Kirill Shmilovich, Yifan Yao, John D. Tovar, Howard E. Katz, André Schleife & Andrew L. Ferguson
This dataset contains supplemental data related to the molecular dynamics simulations and electronic structure calculations in "Computational discovery of high charge mobility self-assembling π-conjugated peptides" by Kirill Shmilovich, Yifan Yao, John D. Tovar, Howard E. Katz, André Schleife, and Andrew L. Ferguson.

SnSe NRIXS part 1

Michael Y. Hu
NRIXS data and analysis of SnSe lattice dynamics at various temperatures

First Demonstration of Tuning Between the Kitaev and Ising Limits in a Honeycomb Lattice

Faranak Bahrami, Xiaodong Hu, Yonghua Du, Oleg I. Lebedev, Chennan Wang, Hubertus Luetkens, Gilberto Fabbris, Michael J. Graf, Daniel Haskel, Ying Ran & Fazel Tafti
Recent observations of novel spin-orbit coupled states have generated tremendous interest in $4d/5d$ transition metal systems. A prime example is the $J_{\text{eff}}=\frac{1}{2}$ state in iridate materials and \RCL\ that drives Kitaev interactions. Here, by tuning the competition between spin-orbit interaction ($\lambda_{\text{SOC}}$) and trigonal crystal field splitting ($\Delta_\text{T}$), we restructure the spin-orbital wave functions into a novel $\mu=\frac{1}{2}$ state that drives Ising interactions. This is done via a topochemical reaction that converts \LRO\ to \ALRO, leading...

G4MP2 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

Intrinsic carrier multiplication in layered Bi2O2Se avalanche photodiodes with gain bandwidth product exceeding 1 GHz

Vinod K. Sangwan, Joohoon Kang, David Lam, J. Tyler Gish, Spencer A. Wells, Jan Luxa, James P. Male, G. Jeffrey Snyder, Zdeněk Sofer & Mark C. Hersam
Emerging layered semiconductors present multiple advantages for optoelectronic technologies including high carrier mobilities, strong light-matter interactions, and tunable optical absorption and emission. Here, metal-semiconductor-metal avalanche photodiodes (APDs) are fabricated from Bi2O2Se crystals, which consist of electrostatically bound [Bi2O2]2+ and [Se]2− layers. The resulting APDs possess an intrinsic carrier multiplication factor up to 400 at 7 K with a responsivity gain exceeding 3,000 A/W and bandwidth of ~ 400 kHz at a visible wavelength of 515.6...

Datasets with uncertainty quantification from DFT, MD, and experiments and their rescaled uncertainties after Bayesian automated weighting

Joshua J. Gabriel, Noah H. Paulson, Thien C. Duong, Chandler A. Becker, Francesca Tavazza, Ursula R. Kattner & Marius Stan
Excel spreadsheet contains sub-sheets of 1. the raw DFT, MD, and Experimental datasets named according to the convention adopted in https://doi.org/10.1016/j.mtla.2021.101216 2. the mean rescaled uncertainty of each heat capacity dataset of the solid and liquid phase of aluminum (Cp_Solid and Cp_Liquid) 3. the mean rescaled uncertainty of each heat capacity dataset of the solid and liquid phase of aluminum (H_Solid and H_Liquid)

Accelerated Decomposition Kinetics of Ammonium Perchlorate via Conformal Graphene Coating

Michael D Garrison, Shay Goff Wallace, Lawrence C. Baldwin, Zixuan Guo, Lidia Kuo, Joseph E. Estevez, Alejandro L. Briseno, Mark C. Hersam & Alfred J. Baca
Ammonium perchlorate (AP) is an oxidizer material that is widely employed in applications ranging from rocketry to airbags. Previous research has suggested that efficient electron transfer plays a critical role in determining the kinetics of catalyzed AP decomposition reactions. Consequently, intimate contact between AP crystals and electron acceptors has the potential to accelerate decomposition kinetics, which motivates the development of conformal coatings with suitably tailored electronic structures. Here, we demonstrate a scalable method for conformally...

Datasets for Accelerating Catalysts Screening via Machine-learned Local Coordination Graph Representations

Hieu A. Doan, Chenyang Li, Logan Ward, Mingxia Zhou, Larry A. Curtiss & Rajeev S. Assary
A priori catalyst designs from reliable first principles simulations and emerging artificial intelligence tools are desired to accelerate materials development. In the context of upgrading biomass materials via deoxygenation reaction to value-added chemicals, molybdenum carbides (Mo2C) have been considered among the best and economically viable catalysts. One of the bottlenecks related to longer term stability of Mo2C catalysts is the susceptibility to surface oxidation, which requires the use of excess hydrogen for active site regeneration....

DFT Dataset of Ternary and Quaternary II–VI Zincblende Semiconductor Alloys

Arun Mannodi-Kanakkithodi
This dataset contains high-throughput density functional theory (DFT) computations on ternary and quaternary alloys of II-VI zincblende semiconductors with Cd or Zn at the cation site and S, Se or Te at the anion site. Computed properties include formation and mixing energies, electronic band gaps, and optical absorption spectra, from different levels of theory (GGA-PBE, HSE06, with and without spin-orbit coupling).

Registration Year

  • 2022

Resource Types

  • Dataset