Open-Source Software Aims to Accelerate Digital Material Development

Simulation Open-Source Software Aims to Accelerate Digital Material Development

2025-08-27 Source: BAM | Translated by AI 1 min Reading Time

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Researchers at the Federal Institute for Materials Research and Testing (BAM), together with the University of Oxford, have developed the open-source software platform "Autoplex." It uses simulation data to simplify and accelerate the computer-aided development of new materials.

The "Autoplex" software automates the modeling of high-performance materials and enables new insights into amorphous materials.(Image: Yuanbin Liu et al., CC BY 4.0) — The "Autoplex" software automates the modeling of high-performance materials and enables new insights into amorphous materials.
(Image: Yuanbin Liu et al., CC BY 4.0)

Material research increasingly uses digital methods to develop new materials, such as for more efficient memory chips, innovative battery materials, or sustainable building materials. Costly laboratory experiments become unnecessary as a result.

These simulation models, however, require high-quality training data—information about how atoms behave in specific situations. Researchers still have to perform many steps manually: from selecting and generating the training data to conducting further calculations, verifying the results, and adjusting the models. This process takes time, resources, and requires significant expertise.

What the Open-Source Software Delivers

The new software Autoplex automates the entire process: it independently generates new material structures, performs quantum mechanical calculations, and creates a learnable model from them—all within a repeatable and scalable workflow. Autoplex is also highly versatile. It works for solid materials such as crystals or glasses, which are used in many high-performance applications. Even less experienced users can use it to produce high-quality simulation models.

With Autoplex, we have already been able to efficiently and reproducibly model complex material systems such as silicon dioxide or storage materials for applications in microelectronics—and with significantly reduced manual effort.

Janine George

"With Autoplex, we have already been able to efficiently and reproducibly model complex material systems like silicon dioxide or storage materials for applications in microelectronics—with significantly reduced manual effort," explains Janine George, Head of the BAM Division for Digital Materials Chemistry, who developed the software together with her team and Volker Deringer's research group at the University of Oxford. "Our results show that Autoplex not only accelerates the development of robust simulation models but also opens up new avenues for exploring previously poorly understood materials such as amorphous high-performance glasses."

The software is designed as an open-source project and is freely accessible on platforms such as GitHub or Zenodo.

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Date: 08.12.2025

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