Metallic systems modelling workflows

Metallic systems modelling workflows are computational workflows for modelling the atomic, electronic, magnetic and mechanical behaviour of metals, alloys, intermetallic compounds, thin films, nanostructures and functional metallic materials. The resource supports computational materials science tasks where experimental characterization needs to be complemented by first-principles calculations, atomistic modelling, parameter studies or reproducible post-processing. The workflows may be used for electronic structure analysis, magnetic-property modelling, stability assessment, defect and interface modelling, molecular dynamics simulations, comparison of calculated properties with experimental data, and preparation of reusable computational datasets. The resource is intended for researchers who need not only access to software, but also a structured modelling route from input structure preparation to processed results, plots and documentation. This resource is linked to the IMP Computational Physics Laboratory and can support collaborative research in metal physics, magnetic materials, alloys, nanomaterials and advanced functional materials.

Technical notes

The resource is organized as a set of computational workflows rather than as a single software package. A typical workflow may include structure preparation, selection of computational method, generation of input files, convergence testing, execution of calculations, post-processing, visualization and preparation of a reusable data package. Depending on the research task, workflows may include first-principles electronic-structure calculations, density of states and band-structure analysis, total-energy calculations, magnetic-moment evaluation, defect or interface modelling, molecular dynamics simulations, parameter sweeps and comparison with available experimental measurements. The workflows are scientifically supported by the IMP Computational Physics Laboratory and may use shared digital resources hosted through the Cloud Infrastructure Access Portal of ITP, including Quantum ESPRESSO, AiiDA and Jupyter-based environments where available. In this model, ITP provides the technical cloud and workflow execution environment, while IMP provides the domain-specific modelling setup, materials-science interpretation and workflow adaptation for metallic systems. The workflow should not be treated as a fully automated black-box service. The modelling setup depends on the material system, available structural information, target properties, required accuracy and computational resources. The scope, software environment, calculation parameters and expected outputs should be agreed before the work starts.

Data outputs

Typical data outputs include input files, structural models, relaxed atomic configurations, total energies, forces, stress tensors, convergence-test results, molecular dynamics trajectories, defect or interface models, parameter-sweep tables, electronic band structures, total and partial density of states, magnetic moments, magnetic anisotropy indicators where applicable, calculated spectra, plots, visualization files, scripts, log files and short technical reports. For reproducible workflows, the output package may also include workflow descriptions, software versions, calculation parameters, pseudopotential or potential-file references, post-processing scripts, README documentation and metadata describing the material system, computational method, input structure, boundary conditions and units. Outputs can be prepared in reusable formats such as TXT, CSV, JSON, CIF, XYZ, POSCAR-like structure files, trajectory files, PNG, SVG or PDF plots, together with archived workflow folders when needed for verification, reuse or repository deposition.

Services using this resource

Used in pilot chains

• Metallic systems modelling and characterization