Imperial College London
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ProfessorKimJelfs

Faculty of Natural Sciences, Department of Chemistry

Professor in Computational Materials Chemistry
 
 
 
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Contact

 

+44 (0)20 7594 3438k.jelfs Website

 
 
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Location

 

207AMolecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Citation

BibTex format

@article{Turcani:2021:10.1063/5.0049708,
author = {Turcani, L and Tarzia, A and Szczypinski, F and Jelfs, K},
doi = {10.1063/5.0049708},
journal = {Journal of Chemical Physics},
title = {stk: an extendable Python framework for automated molecular and supramolecular structure assembly and discovery},
url = {http://dx.doi.org/10.1063/5.0049708},
volume = {154},
year = {2021}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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.
AU  - Turcani,L
AU  - Tarzia,A
AU  - Szczypinski,F
AU  - Jelfs,K
DO  - 10.1063/5.0049708
PY  - 2021///
SN  - 0021-9606
TI  - stk: an extendable Python framework for automated molecular and supramolecular structure assembly and discovery
T2  - Journal of Chemical Physics
UR  - http://dx.doi.org/10.1063/5.0049708
UR  - http://hdl.handle.net/10044/1/89807
VL  - 154
ER  -
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