Given that the nanoscale regime has been reached, atomistic simulations are being used as predictive tools on a nanoscopic scale in nanoelectronics, materials science, and computational fluid dynamics. These simulations are generally supported by complex and specific simulation engines that require a deep knowledge of the engine as well as the field. The inputs required by these engines are usually described in long-text files, and their composition is error prone. These files contain details about the corresponding materials, geometries, algorithms, initial values, etc. The introduction of visualizations to the simulation creation process could alleviate some common user issues with simulation creation, in particular regarding the input-text files. In other fields, visual analytics have been used to facilitate user interaction with complex data. This work features a case study on the creation of a nanoelectronic device simulation and provides evidence of how the use of visual analytics reduces the cognitive complexity of defining an atomistic simulation. NEMO5 is a tool designed to simulate the electronic properties of nanoelectronic devices on an atomistic level. In this work we introduce NemoViz, an interactive visualization tool that enables users to define the simulation inputs required by NEMO5. Regular NEMO5 users were exposed to NemoViz, and users’ effectiveness and efficiency was measured while debugging the input for a simulation. The results of this work show that NemoViz reduced the time that users spent defining the inputs of a NEMO5 simulation. When using NemoViz, Expert NEMO5 users detected errors twice as fast as when NemoViz was not used, and non-expert NEMO5 users were able to detect errors as effectively and efficiently as expert users. These results suggest that the use of visual analytics as a simulation design process tool reduces the cognitive load of complex simulators such as NEMO5. Users’ interaction with visualization facilitates their understanding of output results and input descriptors, which may lead to new research codes from their widespread user base.

中文翻译：

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NemoViz：用于原子模拟设计的可视交互系统

考虑到已经达到了纳米尺度的范围，在纳米电子学，材料科学和计算流体动力学中，原子模拟被用作纳米尺度的预测工具。这些仿真通常由复杂且特定的仿真引擎支持，这些引擎需要对引擎以及领域有深入的了解。这些引擎所需的输入通常在长文本文件中描述，并且它们的组成容易出错。这些文件包含有关相应材料，几何形状，算法，初始值等的详细信息。将可视化内容引入模拟创建过程可以缓解模拟创建中的一些常见用户问题，尤其是有关输入文本文件的问题。在其他领域，视觉分析已用于促进用户与复杂数据的交互。这项工作的特色是对创建纳米电子设备仿真的案例研究，并提供证据证明使用视觉分析如何降低定义原子仿真的认知复杂性。NEMO5是一种工具，用于在原子水平上模拟纳米电子设备的电子特性。在这项工作中，我们介绍了NemoViz，这是一个交互式的可视化工具，使用户可以定义NEMO5所需的模拟输入。NEMO5的常规用户可以接触到NemoViz，并在调试模拟输入时测量用户的有效性和效率。这项工作的结果表明，NemoViz减少了用户花费在定义NEMO5仿真输入上的时间。使用NemoViz时，专家NEMO5用户检测到错误的速度是不使用NemoViz时的两倍，非专家NEMO5用户能够像专家用户一样有效地检测错误。这些结果表明，将可视化分析用作仿真设计过程工具可以减轻诸如NEMO5之类的复杂仿真器的认知负担。用户与可视化的交互有助于他们对输出结果和输入描述符的理解，这可能会导致来自广泛用户群的新研究代码。