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Dataset for "Optimizing Density Functional Theory for Strain-Dependent Magnetic Properties of Monolayer MnBi2Te4 with Diffusion Monte Carlo"
Jeonghwan Ahn;
Swarnava Ghosh;
Seoung-Hun Kang;
Dameul Jeong;
Young-Kyun Kwon;
Fernando A. Reboredo;
Jaron T. Krogel;
Mina Yoon
Data for "Excited state optimization for strongly correlated quantum defects using ensemble variational Monte Carlo"
Kevin Kleiner;
Lucas Wagner
Data for Thermodynamics and Kinetics of Li at the Ag-Li Battery Interface
Grace Lu;
Dallas R. Trinkle
Plasmatron X test data for FiberForm and PICA
Sreevishnu Oruganti;
Lorenzo Capponi;
Benjamin Ringel;
Trey Oldham;
Marco Panesi;
Gregory S. Elliott;
Sergio Fraile Izquierdo;
Nagi N. Mansour;
Francesco Panerai
Ostwald Ripening Dataset for "Accelerating phase-field simulation of coupled microstructural evolution using autoencoder-based recurrent neural networks"
Gesch, Aidan H.;
Hu, Chongze
Spin-space averaged Fe–C diffusion calculations from density functional theory
Wirth, Luke J.;
Trinkle, Dallas R.
Dataset for "Diffusion quantum Monte Carlo Benchmark of Density Functional Approximations for Thickness-Dependent Interlayer Bonding in Arsenene"
Jeonghwan Ahn;
Seoung-Hun Kang;
Jaron T. Krogel
Molecular dynamics trajectories of ZnCl2 aqueous solutions from 1 m to 30 m
Cao, Chuntian;
Zhang, Chunyi;
Wu, Xifan;
Carbone, Matthew R.;
van Dam, Hubertus;
Yoo, Shinjae;
Lu, Deyu
Dataset for "Diffusion Monte Carlo Study of the O2 Adsorption on a Single Layer Graphene"
Shin, Hyeondeok;
Luo, Ye;
Benali, Anouar;
Kwon, Yongkyung
Vacancy Mediated and Interstitial Solute Transport in Zr from Density Functional Theory Calculations
Jain, Abhinav C. P.;
Burr, Patrick A.;
Trinkle, Dallas R.