Modular Software for Generating and Modeling Diverse Polymer Databases

Abstract

Machine learning methods offer the opportunity to design new functional materials on an unprecedented scale; however, building the large, diverse databases of molecules on which to train such methods remains a daunting task. Automated computational chemistry modeling workflows are therefore becoming essential tools in this data-driven hunt for new materials with novel properties, since they offer a means by which to create and curate molecular databases without requiring significant levels of user input. This ensures that well-founded concerns regarding data provenance, reproducibility, and replicability are mitigated. We have developed a versatile and flexible software package, PySoftK (Python Soft Matter at King’s College London) that provides flexible, automated computational workflows to create, model, and curate libraries of polymers with minimal user intervention. PySoftK is available as an efficient, fully tested, and easily installable Python package. Key features of the software include the wide range of different polymer topologies that can be automatically generated and its fully parallelized library generation tools. It is anticipated that PySoftK will support the generation, modeling, and curation of large polymer libraries to support functional materials discovery in the nanotechnology and biotechnology arenas.

From Linear to Nets: Multiconfiguration Polymer Structure Generation with PolyFlin

“…Moreover, some tools impose input restrictions and fixed monomer options that can be used, like CHARMM-GUI, m2p, and Polyply . PySoftK, the latest Python module capable of generating branched and cyclic copolymer structures, lacks user-defined systems, thus making it challenging to create more complex structures as desired by users, such as hyperbranched star, intricate cyclic, and net . Apart from predefined templates, polymer structure creation can be achieved by predicting polymerization reactions between monomers to form polymer chains. − However, these predictions may sometimes yield inaccurate results. , Additionally, some software, including Amsterdam Modeling Suite, Mat3ra: Materials Modeling, and QuantumATK, are commercial and not open-source.…”