Data comprised of 204, 103, 89, 66, 30, and 16 gas chromatography mass spectrometry (GC-MS) runs from human cerebrospinal fluid (CSF), standards, human blood plasma, human urine, fungi species (A. niger, A. nidulans, T. reesei), and soil crust, respectively Across 4,523,251 candidate matches, 13,487...

Please cite as : McClure R.S., M.R. Garcia, S.P. Couvillion, and K.S. Hofmockel. 2022. 16s MSC-2 Leaveout Data. [Data Set] PNNL DataHub. https://doi.org/10.25584/PNNLDH/1986543 Understanding how microorganisms within a soil community interact to support collective respiration and growth remains...

The demonstrated success of transfer learning has popularized approaches that involve pretraining models from massive data sources and subsequent finetuning towards a specific task. While such approaches have become the norm in fields such as natural language processing, implementation and...

Ice nucleating particles (INPs) are a rare subset of atmospheric aerosol that can initiate primary ice formation and thus trigger cloud glaciation. There is a significant gap between our ability to measure INPs and to predict their concentrations and variability in large-scale weather and climate...

We present a dataset of structural relaxations of bulk ternary transition metal dichalcogenides (TMDs) computed via plane-wave density functional theory (DFT). We examined combinations of up to two chalcogenides with seven transition metals from groups 4-6 in octahedral (1T) or trigonal prismatic...

A pre-trained convolutional neural network was fine-tuned for three separate classification tasks, distinguishing 2D images of: 1) single amino acids, 2) protein structural ball and stick images of metalloproteins, and 3) protein structural ball and stick images of metalloenzymes with the metal...

Please cite as : McClure R.S., Y. Farris, R.E. Danczak, W.C. Nelson, H. Song, A. Kessler, and J. Lee, et al. 2022. Model Soil Consortium 2 (MSC-2) Bacterial Isolate Genomes. [Data Set] PNNL DataHub. https://doi.org/10.25584/PNNLDH/1986536 Model Soil Consortium 2 (MSC-2) Bacterial Isolate Genomes...

Please cite as : McClure R.S., Y. Farris, R.E. Danczak, W.C. Nelson, H. Song, A. Kessler, and J. Lee, et al. 2022. 16s data from MSC-2 growth. [Data Set] PNNL DataHub. https://data.pnnl.gov/group/nodes/dataset/33231 16s data from MSC-2 growth 3 fastq of 16s amplicon data of MSC2 1 csv file of raw...

Please cite as : McClure R.S., Y. Farris, R.E. Danczak, W.C. Nelson, H. Song, A. Kessler, and J. Lee, et al. 2022. Metatranscriptomic data from MSC-2. [Data Set] PNNL DataHub. https://data.pnnl.gov/group/nodes/dataset/33232 Metatranscriptomic data from MSC-2 12 fastq files (6 forward read, 6 reverse...

Structures of putative minima and low-energy networks for water clusters of sizes n = 3–30 as described in the manuscript by Avijit Rakshit and Pradipta Bandyopadhyay, Joseph P. Heindel and Sotiris S. Xantheas “ Atlas of putative minima and low-lying energy networks of water clusters n=3-25 ”...

A trained neural net potential (NNP) was use to simulate shear in the [011] direction in Cu-Ni multilayers. We applied the NNP to a Monte Carlo scheme to generate parallel shear simulations, demonstrating the range of possible trajectories that can be obtained due to speedups provided by the NNP...

Cu-Ni bilayers either without defects (pristine) or with a single vacancy in the nickel layer at the interface (1-Ni-1), in the copper layer at the interface (1-Cu-1), in the central nickel layer (1-Ni-3), or in the central copper layer (1-Cu-3) were relaxed under the application of shear in the...

This dataset includes one baseline and three cybersecurity based scenarios utilizing the IEEE 9 Bus Model. This instantiation of the IEEE 9 model was built utilizing the OpalRT Simulator ePhasorsim module, with Bus 7 represented by hardware in the loop (HiL). The HiL was represented by two SEL351s...

The PNNL-PFAS database was constructed to provide quantitative infrared spectra of per- and polyfluoroalkyl substances (PFAS) in the gas phase. These fluorine-rich, organic compounds have been used as non-flammable solvents, cleaning agents, and in the manufacture of a diverse variety of consumer...

Version of previously released anthropogenic SO2 emissions data re-generated with altered spatial distributions for shipping emissions for use in the Emissions-MIP model inter-comparison project. Also included are 30% and 60% global reductions in shipping SO2 emissions.