IMP Computational Physics Laboratory

IMP Computational Physics Laboratory provides computational materials science support for modelling electronic, magnetic, spectroscopic and atomistic properties of metals, alloys, nanostructures and functional materials. The facility supports first-principles calculations, molecular dynamics simulations, scientific workflow preparation and interpretation of computational results in connection with experimental materials research.

Typical users

Typical users include researchers, PhD students, computational physicists, materials scientists and experimental groups working with metals, alloys, magnetic materials, nanostructures, thin films, functional oxides, Heusler alloys, MAX phases and semiconductor-related materials. The facility is relevant for users who need computational support for electronic structure analysis, magnetic-property prediction, interpretation of X-ray absorption and magnetic circular dichroism spectra, molecular dynamics simulations, atomistic modelling of defects and deformation, and comparison of calculated properties with experimental measurements. It is also suitable for project teams that need reproducible computational workflows, parameter-sweep simulations, preparation of input files, post-processing scripts, visualization of simulation results and FAIR-oriented packaging of modelling data.

Data outputs

Typical data outputs may include computational input files, structural models, relaxed atomic configurations, molecular dynamics trajectories, energy and force data, stress-strain curves, defect-evolution data, parameter-sweep tables, electronic band structures, density of states, partial density of states, magnetic moments, magnetic anisotropy indicators, calculated X-ray absorption spectra, XMCD spectra, RIXS-related spectra, plots, post-processing scripts and short technical reports. For workflow-based simulations, outputs may also include workflow descriptions, job scripts, software and parameter settings, log files, processed datasets, visualization files, reproducibility notes and README documentation. Where possible, outputs should be prepared in reusable formats such as TXT, CSV, XYZ, CIF, POSCAR-like structure files, trajectory files, PNG/SVG/PDF plots and archived workflow packages. The final data package can support comparison with experimental results, publication preparation, repository deposition and FAIR-oriented reuse of computational materials data.

Access notes

Access is provided on request and should be agreed with the responsible computational physics team before the work starts. The facility should be treated as a collaborative computational modelling and workflow-support facility rather than as an open self-service computing portal. Users are expected to provide a clear description of the research problem, material system, available experimental data, target properties, preferred modelling approach and expected outputs. For atomistic or first-principles calculations, users should provide composition, crystal structure or structural model, sample or phase information, boundary conditions, relevant temperature or field conditions, and any known experimental constraints. The scope of work, software environment, computational resources, workflow structure, data formats, authorship or acknowledgement rules, confidentiality conditions and expected delivery time should be agreed in advance. If calculations require access to external HPC, cloud or distributed resources, the technical route should be agreed separately. Historical IMP work demonstrates the use of science-gateway and distributed-computing approaches for molecular dynamics workflows, including clusters, service grids, desktop grids and clouds. However, current operational access to any specific portal or external computing infrastructure should be confirmed before advertising it as an active online service.

Related resources

Services using this facility

Used in pilot chains

• DFT workflow and FAIR computational data
• Metallic systems modelling and characterization