Introduction

ScreenshotMolecular dynamics (MD), molecular statics and Monte-Carlo based simulations are nowadays standard methods for modeling materials with atomic-scale resolution. Such atomistic simulation models generate three-dimensional atomic configurations or trajectories, which usually need to be further analyzed in order to generate new scientific insights. Powerful analysis and visualization techniques play a key role in this process as simulated systems become larger and more complex. Without the right software tools, key information would remain undiscovered, inaccessible and unused. The task of visualization packages such as OVITO is to translate the raw atomic coordinates into a meaningful graphical representation and enable an interpretation by the scientist.

OVITO is a freely available visualization and data analysis software for atomistic datasets as output by large-scale molecular dynamics/statics and Monte-Carlo simulations. Its name is an acronym for Open Visualization Tool, emphasizing that flexibility and extensibility were important goals in the development of this software.

Processing pipeline

State-of-the-art visualization and analysis software packages should be flexible enough – and easy-to-use at the same time – to support the scientist in extracting useful information from simulation data in an interactive manner. OVITO is one of the first freely available programs that employs the powerful concept of a data processing pipeline to achieve this goal. Using a collection of visualization and analysis functions (building blocks) the user sets up a sequence of data processing steps, which are applied to the atomistic data one by one. Each processing step in this processing sequence modifies the data in a specific way and hands it on to the next step. The results of this processing pipeline are finally displayed on the screen or rendered to an output image.

In contrast to a classical, static workflow, the pipeline concept makes it possible to change the sequence of applied operations at any time, i.e., OVITO allows you to work in a non-destructive way with the simulation data. You can change parameters, the order of the filtering steps, or the input data at any time, and the program will immediately re-evaluate the processing steps and update the display in realtime. With the help of intelligent data caching and parallelization techniques, this all happens with a minimum usage of memory and computational resources.

Availability

OVITO is a platform-independent software written in C++11 that runs on all major operating systems, including Microsoft Windows, MacOS and Linux. To make OVITO available to as many researchers as possible, it has been released as Open Source software under the GNU General Public License. Thus, OVITO can be used free of charge, everyone can contribute to the software, extend it to their own needs, and share newly developed plug-ins with other users. The source code and ready-to-use binary packages are available from the Download page.

Further information