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pyPFC : An open-source Python package for phase field crystal simulations

Hallberg, Håkan LU orcid and Blixt, Kevin LU (2025) In Modelling and Simulation in Materials Science and Engineering 34.
Abstract
pyPFC is a comprehensive open-source Python package for setting up, running and analyzing 3D phase field crystal (PFC) simulations. The object-oriented code is designed to take full advantage of GPU acceleration, but can also be ran on purely CPU-based systems. The overarching ambition with the pyPFC package is to provide an easily accessible and computationally efficient PFC simulation framework, suitable for algorithm and method development and for those interested in making their first experiments with PFC, while also being versatile and powerful enough for more demanding scientific investigations. Details of the underlying PFC formulation are given and simulation examples are provided to illustrate a range of pyPFC functionalities.
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author
and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Modelling and Simulation in Materials Science and Engineering
volume
34
article number
015004
pages
14 pages
publisher
IOP Publishing
ISSN
1361-651X
DOI
10.1088/1361-651X/ae2599
project
eSSENCE@LU 10:1 - High-resolution computational modelling of domain formation in metal halide perovskite nanocomponents: Targeting next-generation solar energy technology
language
English
LU publication?
yes
id
9ff95842-a562-452c-b484-d6c33f5020c9
date added to LUP
2026-01-09 13:59:20
date last changed
2026-01-15 12:19:20
@article{9ff95842-a562-452c-b484-d6c33f5020c9,
  abstract     = {{pyPFC is a comprehensive open-source Python package for setting up, running and analyzing 3D phase field crystal (PFC) simulations. The object-oriented code is designed to take full advantage of GPU acceleration, but can also be ran on purely CPU-based systems. The overarching ambition with the pyPFC package is to provide an easily accessible and computationally efficient PFC simulation framework, suitable for algorithm and method development and for those interested in making their first experiments with PFC, while also being versatile and powerful enough for more demanding scientific investigations. Details of the underlying PFC formulation are given and simulation examples are provided to illustrate a range of pyPFC functionalities.}},
  author       = {{Hallberg, Håkan and Blixt, Kevin}},
  issn         = {{1361-651X}},
  language     = {{eng}},
  month        = {{12}},
  publisher    = {{IOP Publishing}},
  series       = {{Modelling and Simulation in Materials Science and Engineering}},
  title        = {{pyPFC : An open-source Python package for phase field crystal simulations}},
  url          = {{http://dx.doi.org/10.1088/1361-651X/ae2599}},
  doi          = {{10.1088/1361-651X/ae2599}},
  volume       = {{34}},
  year         = {{2025}},
}