NanoConstruct: A toolbox for the digital reconstruction of Energy Minimized NanoParticles, Nanosheets and NanoTubes Powered by Enalos Cloud Platform

Computational tools have been widely used for predicting material properties in the past. Nowadays,  the rapid development of computers has increased interest in these tools due to their speed and low  cost compared to physical experiments. Furthermore, mixing nanomaterials with other materials to  create sols, emulsions, gels, or foams can lead to improved material properties. Efficient computational  screening techniques are needed to quickly discover the most promising combinations. Atomistic  simulations can be used for the screening process after digitally reconstructing the systems to be  investigated. However, digitally reconstructing systems containing secondary phases, such as  Nanoparticles (NPs), Nanosheets (NSs), and/or Nanotubes (NTs), is not a straightforward task.  NanoConstruct (http://enaloscloud.novamechanics.com/diagonal/nanotube/), a toolbox powered by the Enalos Cloud Platform (enaloscloud.novamechanics.com),  has been developed to overcome this barrier. NanoConstruct uses Crystallographic Information Files  available on crystallographic databases as input to geometrically reconstruct crystalline NPs, while  maintaining stoichiometry by removing excess atoms on the surface. Additionally, NanoConstruct  searches the OPENKIM database and selects the Force-Field (FF) that is less generic and  simultaneously contains every chemical element of the NP. The option to select a different OPENKIM  FF than the suggested one is also available. After the FF selection, energy minimization is applied to  investigate the NP's stability, while several descriptors are calculated for subsequent Machine Learning  analysis. A similar procedure is applied for the NS and NT construction.