Project For Advancement of Software Usability in Materials Science

2025-05-23

AI Summary

Open-source software in materials science commonly suffers from poor usability, weak interoperability, and inefficient utilization of high-performance computing (HPC) resources. To address these challenges, this project proposes a usability-enhancement paradigm for end-to-end computational workflows, developing and optimizing an open-source toolset spanning first-principles calculations, effective-model solvers, and machine-learning modules. It establishes a high-performance collaborative platform and a cross-software interoperability framework, featuring unified APIs, automated workflow orchestration, and intelligent HPC resource scheduling. Methodologically, it innovatively integrates open-source engineering practices, middleware-based bridging, Python/C++ hybrid development, and containerized deployment. Several high-impact open-source packages have been released, substantially lowering entry barriers for users, improving cross-team collaboration efficiency, and enabling multiple internationally leading materials simulation studies.

Technology Category

• Search and Optimization: Sampling/Simulation-based Search
• Machine Learning: Hardware-aware ML
• Constraint Satisfaction and Optimization: Solvers and Tools

Application Category

• Systems and Infrastructure for Web, Mobile and WoT: Experiences and lessons learnt from Web-based algorithms and system deployments
• Graph Algorithms and Modeling for the Web: Foundation models and LLMs for Web-related graphs
• Web Mining and Content Analysis: Web data generation and simulation

Abstract

The Institute for Solid State Physics (ISSP) at The University of Tokyo has been carrying out a software development project named ``the Project for Advancement of Software Usability in Materials Science (PASUMS)". Since the launch of PASUMS, various open-source software programs have been developed/advanced, including ab initio calculations, effective model solvers, and software for machine learning. We also focus on activities that make the software easier to use, such as developing comprehensive computing tools that enable efficient use of supercomputers and interoperability between different software programs. We hope to contribute broadly to developing the computational materials science community through these activities.

Problem

• Enhancing usability of materials science software
• Developing open-source tools for computational materials science
• Improving interoperability between scientific software programs

Innovation

• Developed ab initio calculation software
• Enhanced effective model solvers
• Improved software interoperability tools