Software interoperability in electronic structure methods for atomistic materials simulations

doi:10.1016/j.commatsci.2026.114900

Software interoperability in electronic structure methods for atomistic materials simulations

2026-07-01

0

PRE

AI

J

Jesús Carrete

P

Pablo García‐Fernández

DOI：10.1016/j.commatsci.2026.114900

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Abstract

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Atomistic materials simulations increasingly rely on complex, multi-stage workflows that combine electronic structure first principles methods, effective models, machine-learning techniques, and high-performance computing, making software interoperability a central requirement rather than a technical convenience. This perspective highlights how modular, interoperable software ecosystems overcome the limitations of monolithic electronic structure codes, enabling automation, reproducibility, and scalability across diverse applications such as lattice dynamics, electronic, magnetic, optical, and transport properties, as well as data-driven materials optimization. We discuss how standardized workflows, robust data provenance, and interoperable infrastructures are essential for high-throughput studies, AI-ready databases, and the transition toward autonomous materials discovery. This is the result of the debates of the Symposium F Advanced interoperability in atomistic simulations of materials, which took place within the 2025 European Materials Research Society fall meeting.

Keywords:

Material discovery

Ab initio

Automation

Machine-learning

Database

High-throughput

Software interoperability in electronic structure methods for atomistic materials simulations

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