<div>This data set can be used to reproduce most of the figures and analysis in our paper "Modeling Palladium Surfaces with Density Functional Theory, Neural Networks and Molecular Dynamics". The details for how to use this dataset are in the supporting information file for that paper.</div><div><br></div><div>Note, the original data was posted here: </div><div><br></div><div>https://figshare.com/articles/Data_zip/4347956/1<br></div><div><br></div><div>This dataset supercedes that one.</div
This is the dataset for the publication "Machine learning-accelerated simulations enable heuristic-f...
Atomistic simulations have become a prominent tool in chemistry, physics, and materials science for ...
This repository provides additional data to accompany the paper:"Application of the FFLUX Force...
Supporting information for the manuscript "Modeling Palladium surfaces with Density Functional Theor...
This dataset contains input files and scripts for simulation and analysis, as would be needed to rep...
Supplementary files for article: Machine learning force fields based on local parametrization of dis...
Machine learning (ML) approximations to density functional theory (DFT) potential energy surfaces (P...
Supporting data for the paper "General framework for E(3)-equivariant neural network representation ...
Thesis (Ph.D.)--University of Washington, 2022Methods used to computationally study the electronic s...
This record contains databases with data from density functional theory calculations used for traini...
Raw data relevant to the GAP interatomic potential model described in the publication, including out...
Data for the article 'Towards the operational window for nitridic and carbidic palladium nanopar...
Metallic alloys are important materials in engineering for their versatile properties. With the deve...
From AlexNet to Inception, autoencoders to diffusion models, the development of novel and powerful d...
The growth of monolayer h-BN from boron and nitrogen atoms on Pt(111) is investigated using molecula...
This is the dataset for the publication "Machine learning-accelerated simulations enable heuristic-f...
Atomistic simulations have become a prominent tool in chemistry, physics, and materials science for ...
This repository provides additional data to accompany the paper:"Application of the FFLUX Force...
Supporting information for the manuscript "Modeling Palladium surfaces with Density Functional Theor...
This dataset contains input files and scripts for simulation and analysis, as would be needed to rep...
Supplementary files for article: Machine learning force fields based on local parametrization of dis...
Machine learning (ML) approximations to density functional theory (DFT) potential energy surfaces (P...
Supporting data for the paper "General framework for E(3)-equivariant neural network representation ...
Thesis (Ph.D.)--University of Washington, 2022Methods used to computationally study the electronic s...
This record contains databases with data from density functional theory calculations used for traini...
Raw data relevant to the GAP interatomic potential model described in the publication, including out...
Data for the article 'Towards the operational window for nitridic and carbidic palladium nanopar...
Metallic alloys are important materials in engineering for their versatile properties. With the deve...
From AlexNet to Inception, autoencoders to diffusion models, the development of novel and powerful d...
The growth of monolayer h-BN from boron and nitrogen atoms on Pt(111) is investigated using molecula...
This is the dataset for the publication "Machine learning-accelerated simulations enable heuristic-f...
Atomistic simulations have become a prominent tool in chemistry, physics, and materials science for ...
This repository provides additional data to accompany the paper:"Application of the FFLUX Force...