XCT dataset for \"In-situ 3D visualization of composite microstructure during polymer-to-ceramic conversion\"Natalie M. Larson & Frank W. Zok
The dataset consists of X-ray Computed Tomography (XCT) scans and complementary data (see metadata) for observation of composite microstructure during polymer-to-ceramic conversion.
Dataset of total energies and magnetic properties of Heusler structure shape memory alloys generated from density functional theory calculations
XCT dataset and Deep Learning Models for Automated Segmentation of Computed Tomography Images of Fiber-Reinforced CompositesA A. Badran, D B. Marshall, Z. Legault, R. Makovetsky, B. Provencher, N. Piché & M. Marsh
The dataset consists of X-ray Computed Tomography (XCT) scans and complementary data (Trained Deep Learning Models) for segmentation of composite microstructure before in-situ tensile loading and crack segmentation after loading.
Untangling How Machines 'Learn' Perovskite Crystallization Chemistry Through Stepwise Data Sample ComparisonsIan M. Pendleton, Mary K. Caucci, Michael Tynes, Aaron Dharna, Mansoor Ani Najeeb, Emory M. Chan, Alexander J. Norquist & Joshua Schrier
## Included in this content: * 0045.perovksitedata.csv - main dataset used in this article. A more detailed description can be found in the “dataset overview” section below * Chemical Inventory.csv - the hand curated file of all chemicals used in the construction of the perovskite dataset. This file includes identifiers, chemical properties, and other information. * ExcessMolarVolumeData.xlsx - record of experimental data, computations, and final dataset used in the generation of the excess molar volume...
A Simulated Atomic-resolution HAADF STEM Imaging Dataset Containing Unique ICSD Structure PrototypesEric Schwenker, Fatih Sen, Chris Wolverton, Colin Ophus & Maria K.Y Chan
The atomagined dataset is a collection of atomic-resolution images of unique ICSD structure prototypes, simulated in the high angle annular dark field (HAADF) STEM modality. All images are calculated using PRISM imaging software, and post-processed to emulate noise and distortion conditions common to the HAADF STEM imaging mode. The dataset is structured as both a testbed for the development of image retrieval tools in atomic-resolution materials microscopy, containing a designated retrieval dataset with targets/choices splits,...
Dataset for the paper \"Local structure of potassium doped nickel oxide: a combined experimental-theoretical study\"Friederike Wrobel, Hyeondeok Shin, George E. Sterbinsky, Haw-Wen Hsiao, Jian-Min Zuo, Panchapakesan Ganesh, Jaron T. Krogel, Anouar Benali, Paul R.C. Kent, Olle Heinonen & Anand Bhattacharya
Dataset for the paper "Local structure of potassium doped nickel oxide: a combined experimental-theoretical study", Friederike Wrobel, Hyeondeok Shin, George E. Sterbinsky, Haw-Wen Hsiao, Jian-Min Zuo, Panchapakesan Ganesh, Jaron T. Krogel, Anouar Benali, Paul R.C. Kent, Olle Heinonen, and Anand Bhattacharya, Physical Review M (2019).
These files contain data sets used in the 3D ΔPDF analysis of Na0.45V2O5, reported in “Reciprocal Space Imaging of Ionic Correlations in Intercalation Compounds” by Krogstad et al. that is being published in Nature Materials. For further information, contact Ray Osborn (firstname.lastname@example.org). The files stored here are NeXus files (extension .nxs). These are HDF5 files that conform to the NeXus format (http://www.nexusformat.org). These may be opened in any generic HDF5 viewer, but it is easiest...
Classical molecular dynamics trajectories for Zr50Cu45Al5 metallic glass as a function of temperature during cooling. Analysis of the atomic positions using motif extraction and point pattern matching. Resulting motifs describing the short-range order of the glass.
Dataset for \"A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions\"Guangming Wang, Abdulgani Annaberdiyev, Cody A. Melton, M. Chandler Bennett, Luke Shulenburger & Lubos Mitas
Data is included for K, Ca, Ga, Ge, As, Se, Br, Kr and other selected elements (H, He, Li, Be, F, Ne). Included are various directories including atomic and molecular data for various ECPs. Within each atom or molecule directory, we include data for the all-electron, uncorrelated core, and various ECPs considered in the paper. Additionally, "data_csv" contains molecular binding curves for a given basis set as csv files.
Dataset for "Binding and excitations in SixHy molecular systems using quantum Monte Carlo". Data is categorized by each molecule.
Dataset and BKS silica structures for machine learning studies on the structure-thermodynamic stability relationship in silicaZheng Yu, Qitong Liu, Izabela Szlufarska & Bu Wang*
The dataset contains 24,157 silica inherent structures with a wide range of thermodynamic stabilities. The structures are generated by the replica exchange molecular dynamics and the melt-quenching molecular dynamics simulations with the BKS potential. The enthalpies and the structural features (covering density, coordination defects, pair distribution functions, S(q), rings, Si-O-Si bond angles, and torsion angles) of these structures are provided.
This dataset contains density functional theory (DFT) computed formation energies and charge transition levels of substitutional and interstitial atomic impurities in Cd-chalcogenide semiconductors, published in this paper: https://www.nature.com/articles/s41524-020-0296-7. PBE_data.csv contains impurity data computed at the PBE level of theory. HSE_data.csv contains impurity data computed at the HSE06 level of theory.
Data for Zhang, P., Maldonis, J. J., Besser, M. F., Kramer, M. J. & Voyles, P. M. "Medium-range structure and glass forming ability in Zr–Cu–Al bulk metallic glasses" Acta Mater. 109, 103–114 (2016). DOI: 10.1016/j.actamat.2016.02.006. Includes variable-resolution fluctuation electron microscopy raw data and analysis and hybrid reverse Monte Carlo derived atomic structural models and related analyses.
X-ray computed tomography dataset for in-situ 3D visualization of composite microstructure during polymer-to-ceramic conversion in uncoated fiber bedsNatalie M. Larson & Frank W. Zok
The dataset consists of X-ray Computed Tomography (XCT) scans for in-situ observation of composite microstructure during polymer-to-ceramic conversion in uncoated fiber beds.
The configurations have been generated using the Genetic Algorithm, Nested Ensemble Sampling, etc.
This dataset describes 17 experimental runs for the production of silica nanomaterials via flame spray pyrolysis (FSP) from tetraethyl orthosilicate (TEOS, pure, Merck KGaA, Germany) in reagent alcohol (C2H5OH + CH3OH 94.0-96.0%, C3H8O 4.0-6.0%, VWR Chemicals BDH, USA). The dataset principally contains the various gas and liquid flowrates and the scanning mobility particle sizer outputs including particle counts for different diameter bins. Finally, the dataset contains the calculated statistics of the measured particle size distribution...
Data set for publication "Intrinsic axion insulating behavior in antiferromagnetic MnBi6Te10" in Phys Rev B 2020
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...
Electronic Structure of Transition-Metal Phthalocyanine (MPc) Molecules and Mixed-Dimensional MPc-MoS2 HeterojunctionsQunfei Zhou, Zhen-Fei Liu, Tobin Marks & Pierre Darancet
Density functional calculations with different functionals, B3LYP, HSE, PBE, range-separated hybrid functionals for transition-metal phthalocyanine (MPc) molecules and mixed-dimensional MPc-MoS2 heterojunctions. Calculations of dielectric screening effects of the 2D MoS2 and other substrates on the energy levels of the organic molecules. Calculations and figure plotting in Python scripts are included in jupyter notebooks.
This dataset consists of data about known FROMP monomers and a variety of candidate monomers, which are all cyclic alkenes. While this data was focused on FROMP monomers, we believe that the list of candidate cyclic alkenes (>11 million SMILES strings) and the ~1800 high theory level (M06/def2tzvp) DFT files may prove useful for other projects. The data and code in this collection was created by Morgan Cencer (except where otherwise noted) during doctoral research...
Dataset for publication "Emergence of Fermi arcs due to magnetic band splitting in an antiferromagnet" to appear in Nature.
Practical applications of the real-space diffusion Monte Carlo (DMC) method require the removal of core electrons, where currently localization approximations of semi-local potentials are generally used in the projector. Accurate calculations of complex solids and large molecules demand minimizing the impact of approximated atomic cores. Prior works have shown the errors from such approximations can be sizable in both finite and periodic systems. In this work, we show that a class of differential pseudopotentials, known...