Furious Atoms (FA) enables chemists to build chemical structures from the ground up or modify existing structures (by deleting atoms and bonds) which can then be saved into common file formats such as LAMMPS and Protein Data Bank (PDB). FA uses the FURY visualization library<sup>1</sup> to design and modify the size, shape, color and positions of structures while observing the changes in real time. We further explain some of the features that FA provides.<br/>Building Capabilities: FA allows researchers to build chemical structures of interest in 3D interactively. The users can generate the nanostructures such as graphene, Single-Walled Nanotubes, Multi-walled Nanotubes, Fullerenes (more than 2450 derivatives) and electrolyte models in both All-Atom and Coarse-Grained models.The software can generate Boron-Nitride (BN), Aluminum-Nitride (AlN) and Gallium-Nitride (GaN) nanotubes and graphene-like structures (Fig 1).<br/>Editing Capabilities: FA allows the users to modify the chemical structures by selecting the atoms or bonds and deleting them. As an example, in Fig 2 , we present a fullerene C720 that is built with FA. The user can easily edit C720 and create a pristine single vacancy on the cage by removing one carbon atom and simultaneously breaking three C-C bonds in the network. The visualization system can render using physically based rendering and shaders which allow for a greater range of visual effects. FA is able to connect to machine learning libraries such as TensorFlow and Scikit-Learn and apply them for studying new materials.

Furious atoms (FA) : Open source software for building, modifying and visualizing dynamic 3D chemical structures

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.