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Nanoporous TiO2-Water Interface Training Data
2 ResourcesTraining data for the nanoporous TiO2-Water Deep Potential The primary goal of this dataset is to provide high-quality training data for the development of Deep Potential (DP)... -
Demo: SCPD Data Tool
7 ResourcesSemiconductor Stability Phase Diagram is a data tool created by LLNL and implemented by NREL NOTE: There are a specific set of files required with a specific naming convention,... -
Demo: MgB2 and B203 Simulation Data versus experimental MgB2 Multi-Spectra Da...
4 ResourcesThe Advanced Multi-spectra data view parses many columns from the same csv and parses many csv resources. To set up the view, add Multi-spectra Data Tool metadata to each... -
fig4a
4 ResourcesCalculated formation energy of (0001 ̅) c-plane GaN surfaces. The density-functional theory (DFT) calculations were performed with the generalized gradient approximation, using... -
fig4b
4 ResourcesCalculated formation energy of (1010 ̅) m-plane GaN surfaces. The density-functional theory (DFT) calculations were performed with the generalized gradient approximation, using... -
GWE Hybrid S Datasets
3 ResourcesSheets 1-2: Sulfuric acid high temperature decomposition stream data (E-NRTL Model, simulated in ASPEN Plus, 3/19/2018). Data available from process modeling simulations (using... -
BCM polytype structures from DFT
4 ResourcesThis dataset contains structure files and results of density functional theory (DFT) calculations for the 12R (ground state) and 10H (metastable at ambient temperature)...
