In this perspective communication, we briefly sketch the current state of computational (bio)material research and discuss possible solutions for the four challenges that have been increasingly identified within this community: (i) the desire to develop a unified framework for testing the consistency of implementation and physical accuracy for newly developed methodologies, (ii) the selection of a standard format that can deal with the diversity of simulation data and at the same time simplifies data storage, data exchange, and data reproduction, (iii) how to deal with the generation, storage, and analysis of massive data, and (iv) the benefits of efficient “core” engines. Expressed viewpoints are the result of discussions between computational stakeholders during a Lorentz center workshop with the prosaic title Workshop on Multi-scale Modeling and are aimed at (i) improving validation, reporting and reproducibility of computational results, (ii) improving data migration between simulation packages and with analysis tools, (iii) popularizing the use of coarse-grained and multi-scale computational tools among non-experts and opening up these modern computational developments to an extended user community.

中文翻译：

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展现计算（生物）材料建模的前景。

在这种观点交流中，我们简要概述了计算（生物）材料研究的现状，并讨论了在该社区中越来越多地发现的四个挑战的可能解决方案：（i）希望开发出一个统一的框架来测试以下方面的一致性：新开发方法的实现和物理准确性，（ii）选择可以处理模拟数据多样性的标准格式，同时简化数据存储，数据交换和数据再现，（iii）如何处理海量数据的生成，存储和分析，以及（iv）高效“核心”引擎的优势。表达的观点是在洛伦兹中心讲习班期间以平淡的头衔进行计算的利益相关者之间讨论的结果多尺度建模研讨会，旨在（i）改善计算结果的验证，报告和可再现性，（ii）改善仿真程序包之间和分析工具之间的数据迁移，（iii）普及使用粗粒度和多在非专家中扩展计算工具，并向扩展的用户群开放这些现代计算开发。