Topic: Computational Tools and Databases in Materials Informatics

With the proposal of the Materials Genome Initiative, computational materials science, especially machine learning, has experienced rapid advancement, which promotes materials design into the fourth paradigm (Data-driven materials science) and even the fifth paradigm (Artificial intelligence-driven materials science, AI4M). Consequently, materials design increasingly relies on the development of computational tools. However, many materials scientists lack programming skills and require well-developed tools to advance their work¹. Just as Jos Vermaseren (the author of FORM, a crucial computer program for particle physics) said, "I have seen over the years, consistently, that people who spend a lot of time on computers don't get a tenure job in physics". A similar situation exists within the materials community, where the effort for developing new computational tools is not well-recognized. To address this, we have established this Special Issue based on two points: (1) Materials scientists lacking programming expertise need specialized computational tools; (2) The developers and their efforts for developing the computational tools need to be recognized.

This Special Issue aims to provide a platform for publishing advancements in the computational tools and databases in materials science. Topics to be covered include, but are not limited to, the following:
• Computational tools/software in materials science;
  • New atomic/microscopic/mesoscopic/macroscopic/multiscale computational tools, such as new first-
     principles/phase field/CALPHAD codes;
  • Pre- and post-processing tools for known codes, such as high-throughput computational workflows;
• Machine learning models, including large language models (LLMs), in materials science;
• Computational or experimental database in materials science.


References
1. A Crucial Particle Physics Computer Program Risks Obsolescence. Available from: https://www.wired.com/story/a-crucial-particle-physics-computer-program-risks-obsolescence/. [Last accessed on 1 Jan 2023]

Computational tools, software, models, database, machine learning

15 Jun 2025