eData: the STFC Research Data Repository
Welcome to eData, the digital archive that collects, preserves, and makes available research data produced or collected by STFC staff.
Departments in eData
Select a department to browse its collections.
- Accelerator Science and Technology Centre
- Central Laser Facility
- The Hartree Centre
- ISIS Neutron and Muon Source
- National Quantum Computing Centre
- Particle Physics Department
- RAL Space
- Scientific Computing Department
- Technology Department
- United Kingdom Astronomy Technology Centre
Recent Submissions
- Benchmarking of CFD modelling of a reactor vessel auxiliary cooling system (RVACS)(2026-07) He, Jundi; He, Shuisheng; Shaver, Dillon; Macpherson, Graham; Merzari, Elia; Wang, Wei; Liu, Bo; Cartland-Glover, Greg; Lim, Oliver; Houghton, Tim; Katsamis, Constantinos; Sigournay, Chris; Kyritsopoulos, IoannisThis dataset provides benchmark computational-fluid-dynamics (CFD) results for forced, mixed and natural convection flows in a simplified Reactor Vessel Auxiliary Cooling System (RVACS), generated for the Collaborative Computational Project in Nuclear Thermal Hydraulics (CCP-NTH). The geometry represents the RVACS as planar inlet and outlet channels separated by a baffle plate and connected at the bottom, with heated inner and cooled outer walls. Three-dimensional direct numerical simulations (DNS) were performed with the low-Mach-number spectral-element solver Nek5000 on ARCHER2 and provide the high-fidelity reference solution. 2/3-D Reynolds-averaged Navier-Stokes (RANS) simulations were contributed by participating organisations using engineering CFD approaches, including Code\_Saturne, FEAT and Ansys Fluent, with a range of turbulence models, wall treatments, mesh resolutions and steady or unsteady solution strategies. The dataset contains post-processed results from both DNS and RANS calculations for the forced convection, mixed convection and natural convection cases. It includes mean vertical velocity, mean temperature and turbulent kinetic energy profiles extracted along twelve uniformly spaced horizontal probe lines through the RVACS domain. It also includes wall shear stress and wall heat flux distributions along the hot wall, cold wall and baffle surfaces. DNS fields were averaged in time and in the transverse direction before extraction, while RANS results were extracted directly from the two-dimensional solutions; unsteady RANS data were time averaged after reaching statistically stationary behaviour. These data support comparison of turbulence modelling strategies for buoyancy-affected separated flows and passive reactor cooling applications.
- Cold atom source characterisation from a 2D Magneto-Optical Trap (MOT)(2026-07-10) Hussain, KamranMeasuring an incoming cold-atomic beam produced by a two-dimensional magneto-optical trap(MOT) using fluorescence spectroscopy and time-of-flight to probe the atomic beam characteristics. The datasets are split into two folders: raw data from the experiment and processed data used to produce the plots for publication (https://doi.org/10.48550/arXiv.2607.09604), where the experiment is described, and the data-processing methodology is detailed in Appendix B of the publication.
- CALPHAD-MolarVolume Database(2026) Gholamisheeri, MasumehCALPHAD-MolarVolume Database This repository contains parameters for analytical models of the Coefficient of Linear Thermal Expansion (CLTE) for molar volume calculations in elemental metals and binary alloys. The parameters were determined by least squares regression and Leave One Out (LOO) cross-validation. This dataset is for the publication "Molar volume prediction in unary and binary alloy metals using cross-validated regression models".
- Data supporting the publication - Laser Remelting for Reduced Porosity on Additively Manufactured Aluminium Mirrors(2026-07) Atkins, Carolyn; West, Joshua; Van Hooreweder, Brecht; Sun, Wenjuan; Tammas-Williams, Samuel; Oyarzun, Valentina; Westsik, Marcell; Chahid, Younes; Kraus, Magdalena; McPhee, Scott; Brzozowski, William; Cayzer, Nicola; Laidlaw, Fraser; Meshram, Sameer Dayanand; Ordnung, Daniel; Celik, Berk Baris; Smet, Michel; Sinico, Mirko; Harris, Michael; James, StephenThis collection supports the publication “Laser Remelting for Reduced Porosity on Additively Manufactured Aluminium Mirrors” by providing the lightweight mirror design files and the metrology data detailed in the paper. Metrology data includes optical microscopy, scanning electron microscopy, and surface roughness measurements. This publication was presented at SPIE Astronomical Telescopes and Instrumentation 2026 in Copenhagen, Denmark under the paper ID 14154-199.
- Data supporting the publication - Lightweight 3D-printed fused silica mirrors for X-ray astronomy: design, analysis, and manufacture(2026-06) Atkins, Carolyn; Westsik, Marcell; Civitani, Marta M.; Vecchi, Gabriele; Morris, KatherineThis collection supports the publication “Lightweight 3D-printed fused silica mirrors for X-ray astronomy: design, analysis, and manufacture” by providing the resultant design files selected from the analysis, and provided to the external supplier for additive manufacturing (3D printing). The designs combined requirements from the printing process (Digital Light Processing in fused silica) and requirements outlined by the project team to deliver a functional prototype.
- Data supporting the publication - 3D-printed fused silica polished to sub-nanometre roughness for lightweight telescope mirrors(2026-06) Atkins, Carolyn; Bissell, Lawrence; Civitani, Marta M.; Vecchi, Gabriele; Lister, Gregory; Sisana, DavideThis dataset provides the data for two studies presented in the paper – Bissell, L. et al (2026) “3D-printed fused silica polished to sub-nanometre roughness for lightweight telescope mirrors”. In these studies, 3D-printed fused silica samples were designed, printed, polished and evaluated, and the data created and required to reproduce the results, where owned by the authors, are collated in the dataset. The data were created from 2024 to 2026 and include computer aided design files, photographs, microscope images and metrology files. The metrology files include surface roughness and surface form error data representing surface topologies spanning microns to angstroms. All data are exported as universal file formats to assist reproducing the results in the user’s preferred software packages. The authors advise users to read the accompanying README.txt file for information relating to the file-tree, file nomenclature, and specific experimental methods.
- Data and MACE model for “Microscopic origin of polytype-dependent melting in SiC revealed by machine-learning molecular dynamics”(2026-05-29) Stojanović, Ljiljana; Magorrian, Samuel; Kabalan, Lara; White, Richard; Thiemann, Fabian; Zólyomi, ViktorThis dataset contains: (i) training, validation, and test data in extended XYZ format, generated using density functional theory calculations for crystalline, thermally perturbed, defected, and high-temperature/disordered SiC configurations; (ii) the fine-tuned MACE model for SiC, fine-tuned from the MACE-MP-0b2 foundation model; (iii) representative LAMMPS input files and initial structure files used for phase-coexistence molecular dynamics simulations and RDF/MSD analysis of 3C-, 2H-, and 9R-SiC. These data support the forthcoming article “Microscopic origin of polytype-dependent melting in SiC revealed by machine-learning molecular dynamics”.
- DFT Phonon calculations for SiC, Ga2O3 and Al(2026) Jackson, AdamInput parameters and main output files of density-functional phonon calculations for several ceramic phases, used for analysis of ISIS experiments RB2010450 and ISIS.E.RB2010453 Various exchange-correlation functionals are employed: LDA, PBE, PBEsol, RSCAN and PBEsol with D3 dispersion correction. All calculations performed with CASTEP23 initially. RSCAN and PBEsol-D3 calculations with CASTEP23 were processed using CASTEP25 to apply long-range corrections. SiC-2H, SiC-4H, SiC-6H - DFPT phonons on 5x5x3, 5x5x2, 5x5x1 q-point meshes respectively, with LDA, PBE, PBEsol - finite-displacement phonons on equivalent meshes with RSCAN (all polytypes) and PBEsol-D3 (6H-only) beta-Ga2O3 (Minkowski-reduced primitive cell) -DFPT phonons in on 3x3x2 q-point mesh: LDA, PBEsol - finite-displacement phonons with equivalent sampling: RSCAN Al - DFPT phonons on 7x7x7 q-point mesh with LDA HPC resources used: SCARF and STFC Cloud
- DFT dataset for "Automatic generation of input files with optimised k-point meshes for Quantum Espresso self-consistent field single point total energy calculations"(2026) Yin, Junwen; Patyukova, Elena; Elena, Alin-Marin; Teobaldi, Gilberto; Basak, Susmita; Sanchez, SamuelThis dataset contains all the DFT data generated for training the machine learning models in "Automatic generation of input files with optimised k-point meshes for Quantum Espresso self-consistent field single point total energy calculations".
- Highly coarse-grained polarisable water models for mesoscopic simulations(2026-04-17) Todorov, IlianSimulation data in DL_POLY format of - TIP3P-RM atomistic water model system - three n=4DPD, 5:1 coarse-grained polarisable water model systems - proto-scripts for the analysis of the above data The data has been used for deriving results and their analysis as in the above named research paper, available at https://arxiv.org/abs/2604.14873. Abstract: "Modelling micro- and meso-scopic scale thermodynamic and transport properties of soft condensed matter hinges upon its representation. This is especially relevant for polar solvents such as water, since these require effective representation of their dielectric nature as driven by molecular charge distributions and molecular network structuring. The dielectric nature of a medium leads to complex phenomena such as local polarisability response and restructuring near interfaces in reaction to changes in local charge distributions. Inclusion of such phenomena when using larger-than-atomistic techniques such as coarse-grained molecular dynamics (CG-MD) and dissipative particle dynamics (DPD) is still an open question, to which we provide a novel way to consider and justify the necessary and suitable coarse-graining level, enabling us to compare new polar CG models' performance against that of an underlying atomistic model. We polarise our previous non-polar nDPD water model to prepare it for use in simulations of liquid electrolytes as well as solvated organic membranes and measure its fitness to serve as a dielectric medium by comparing its properties to those of the TIP3P water model, while simultaneously observing changes to properties already represented well by the non-polar model."