Machine Learning assisted optimization and parameter space exploration dataset of spin ice Hamiltonian
- Samarakoon, Anjana Malinge | Oak Ridge National Laboratory
- Tennant, Alan | Oak Ridge National Laboratory
- Batista, Cristian D | Oak Ridge National Laboratory
- Barros, Kipton | LANL
- Li, Ying Wai | LANL
- Eisenbach, Markus | Oak Ridge National Laboratory
- A, Santiago | Grigera
Overview
Description
This repository contains both simulated and experimental structure factor data for the data challenge involving the inverse scattering problem. The simulated data were generated during a machine-learning-assisted optimization routine described in ref[1]. The experimental structure factor was measured on a rare-earth oxide, Dy2Ti2O7 using diffuse neutron scattering from time-of-flight techniques on the CORELLI instrument at the Spallation Neutron Source, Oak Ridge National Laboratory. A Metropolis Monte Carlo code implemented to run in a High-performance computing setting was used to calculated simulated structure factors for the spin-ice Hamiltonian at 680 mK, which is the same temperature as for the experimental data. The total size of all the files in this repository is 5.12 GB. A detailed description of the files is given below. ExperimentalData_630mK.dat – A linearized version of 3-dimensional experimental data of size 61×81×21. This data was processed to remove an estimation of non-magnetic background, including nuclear scattering signal and instrumentation background. Parameters.dat – 6700 samples were evaluated over the 4-dimensional parameter space (J_1, J_2, J_3 and J_(3^' )). There is an additional parameter, D in the spin Hamiltonian to mimic the dipolar interaction between magnetic ions. However, this parameter, D was fixed to a value determined by prior work. This file contains five columns for the parameters J_1, J_2, J_3, J_(3^' ) and D respectively. 3D_Simulation_Data.dat – The simulated structure factor, S(Q) data are included in this file. Each raw contains a linearized array of 3D volumes of S(Q) calculated for the parameter set given in the corresponding row of the file Parameters.dat. The size of the volume data was matched to the experimental data. Qx(h,-h,0).dat, Qy(k,k,-2k).dat, Qz(l,l,l).dat – These files contain the h, k, and l values along with the reciprocal vectors [h,-h,0], [k,k,-2k] and [l,l,l] respectively.
Funding resources
DOE contract number
DE-AC05-00OR22725Originating research organization
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)Sponsoring organization
Office of Science (SC)Details
DOI
10.13139/ORNLNCCS/1797498Release date
April 29, 2022Dataset
Dataset type
ND Numeric DataAcknowledgements
Papers using this dataset are requested to include the following text in their acknowledgements:
*Support for 10.13139/ORNLNCCS/1797498 is provided by the U.S. Department of Energy, project Spin ice / Dy2Ti2O7 Neutron Structure Factors under Contract DE-AC05-00OR22725. This research used resources of the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facility.
Category
- 36 MATERIALS SCIENCE,
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY,
- 97 MATHEMATICS AND COMPUTING