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"density functional theory calculations"×
Computational Science×

Heterostructural Rocksalt-Wurtzite Interfaces

Data and code accompanying the following publication: Sharad Mahatara and Stephan Lany, "Heterostructural interface engineering for ultrawide gap nitrides from first principles: TaC/AlN and TaC/GaN rocksalt-wurtzite interfaces," Physical Review Applied 22, 054044 (2024). https://...
Mahatara and LanyNational Renewable Energy Laboratory
Oct 23, 2024
4 Resources
0 Stars
Publicly accessible

Organic Photovoltaic (OPV) Database

A database of quantum mechanical calculations on organic photovoltaic candidate molecules. Related Publications: Peter C. St. John, Caleb Phillips, Travis W. Kemper, A. Nolan Wilson, Michael F. Crowley, Mark R. Nimlos, Ross E. Larsen. (2018) Message-passing neural networ...
St. JohnNational Renewable Energy Laboratory
Apr 10, 2024
8 Resources
0 Stars
Publicly accessible

Topology-Based Machine-Learning for Modeling Power-System Responses to Contingencies

This is the companion dataset to the presentation NREL/PR-6A20-77485, which was presented at the 2020 Joint Statistical Meeting on August 3, 2020. Developed for the machine-learning predictive modeling of power-system responses to disruptions, it contains results of power-system c...
BushNational Renewable Energy Laboratory
Aug 01, 2020
2 Resources
0 Stars
Publicly accessible

INTEGRATE Inverse Network Transformations for Efficient Generation of Robust Airfoil and Turbine Enhancements

The INTEGRATE (Inverse Network Transformations for Efficient Generation of Robust Airfoil and Turbine Enhancements) project is developing a new inverse-design capability for the aerodynamic design of wind turbine rotors using invertible neural networks. This AI-based design techno...
Vijayakumar, G. et al National Renewable Energy Laboratory (NREL)
May 04, 2021
8 Resources
0 Stars
Publicly accessible

ARPA-E Grid Optimization (GO) Competition Challenge 1

The ARPA-E Grid Optimization (GO) Competition Challenge 1, from 2018 to 2019, focused on the basic Security Constrained AC Optimal Power Flow problem (SCOPF) for a single time period. The Challenge utilized sets of unique datasets generated by the ARPA-E GRID DATA program. Each da...
Elbert, S. et al Pacific Northwest National Laboratory
Aug 05, 2024
29 Resources
0 Stars
Publicly accessible
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