stk: an extendable Python framework for automated molecular and supramolecular structure assembly and discovery
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Published version
Author(s)
Turcani, Lukas
Tarzia, Andrew
Szczypinski, Filip
Jelfs, Kim
Type
Journal Article
Abstract
Computational software workflows are emerging as all-in-one solutions to speed up the discovery of new materials. Many computational approaches require the generation of realistic structural models for property prediction and candidate screening. However, molecular and supramolecular materials represent classes of materials with many potential applications for which there is no go-to database of existing structures or general protocol for generating structures. Here, we report a new version of the supramolecular toolkit, stk, an open-source, extendable, and modular Python framework for general structure generation of (supra)molecular structures. Our construction approach works on arbitrary building blocks and topologies and minimizes the input required from the user, making stk user-friendly and applicable to many material classes. This version of stk includes metal-containing structures and rotaxanes as well as general implementation and interface improvements. Additionally, this version includes built-in tools for exploring chemical space with an evolutionary algorithm and tools for database generation and visualization. The latest version of stk is freely available at github.com/lukasturcani/stk.
Date Issued
2021-06-07
Date Acceptance
2021-05-12
Citation
Journal of Chemical Physics, 2021, 154 (21)
ISSN
0021-9606
Publisher
American Institute of Physics
Journal / Book Title
Journal of Chemical Physics
Volume
154
Issue
21
Copyright Statement
©2021 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
License URL
Sponsor
The Royal Society
Commission of the European Communities
The Royal Society
The Leverhulme Trust
The Royal Society
Grant Number
UF120469
758370
URF\R\180012
RPG-2018-239
RGF\EA\181066
Subjects
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
HYDROGEN EVOLUTION
GENETIC ALGORITHM
ORGANIC FRAMEWORK
DESIGN
PROGRAM
STRATEGIES
EFFICIENT
SPACE
Chemical Physics
02 Physical Sciences
03 Chemical Sciences
09 Engineering
Publication Status
Published
Article Number
ARTN 214102
Date Publish Online
2021-06-01