Search results for "MBTR"

Au38Q MBTR-K3

2020

Purpose The purpose of Au38Q MBTR-K3 is to test the scalability of a machine learning regression model when the number of observations and the number of features change. Background The Au38Q MBTR-K3 was created from a trajectory file regarding the density functional theory simulation of Au38Q hybrid nanoparticle performed by Juarez-Mosqueda et al. in their paper Ab initio molecular dynamics studies of Au38(SR)24 isomers under heating using the MBTR descriptor by Himanen et al. as presented in paper DScribe: Library of descriptors for machine learning in materials science. The MBTR was used with the default parameters for K=3 (angles between atoms) presented at the website of Dscribe version…

Au38Q MBTR-K3

2020

Purpose The purpose of Au38Q MBTR-K3 is to test the scalability of a machine learning regression model when the number of observations and the number of features change. Background The Au38Q MBTR-K3 was created from a trajectory file regarding the density functional theory simulation of Au38Q hybrid nanoparticle performed by Juarez-Mosqueda et al. in their paper Ab initio molecular dynamics studies of Au38(SR)24 isomers under heating using the MBTR descriptor by Himanen et al. as presented in paper DScribe: Library of descriptors for machine learning in materials science. The MBTR was used with the default parameters for K=3 (angles between atoms) presented at the website of Dscribe vers…

Synthesis and characterization of nanostructured materials applied to energy devices

2011