SurfinPy 2.0: A Phase Diagram Generator for Surfaces and Bulk Phases

Joshua Tse; Marco Molinari; Stephen C. Parker; Adam. R. Symington

doi:10.21105/joss.04014

SurfinPy 2.0: A Phase Diagram Generator for Surfaces and Bulk Phases

Joshua Tse, Marco Molinari, Stephen C. Parker, Adam. R. Symington

Research output: Contribution to journal › Comment/debate › peer-review

Abstract

SurfinPy is a Python module for generating phase diagrams from data derived from ab initio and/or classical methodologies.

Original language	English
Article number	4014
Number of pages	3
Journal	The Journal of Open Source Software
Volume	7
Issue number	71
DOIs	https://doi.org/10.21105/joss.04014
Publication status	Published - 3 Mar 2022

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10.21105/joss.04014Licence: CC BY

1 Finished

Computational Design and Engineering of Metal Oxide Nanozymes
Molinari, M.
1/01/18 → 30/04/19
Project: Research

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@article{474ed30131ac473c901de8cc2b5d7a78,

title = "SurfinPy 2.0: A Phase Diagram Generator for Surfaces and Bulk Phases",

abstract = "SurfinPy is a Python module for generating phase diagrams from data derived from ab initio and/or classical methodologies.",

keywords = "Chemistry, Physicsmar, Density Functional Theory, Solid State Chemistry, Simulation, materials",

author = "Joshua Tse and Marco Molinari and Parker, {Stephen C.} and Symington, {Adam. R.}",

note = "The authors acknowledge support from the EPSRC (EP/K025597/1 and EP/R010366/1), and the Royal Society (Newton Advanced Fellowship NA150190).",

year = "2022",

month = mar,

day = "3",

doi = "10.21105/joss.04014",

language = "English",

volume = "7",

journal = "The Journal of Open Source Software",

issn = "2475-9066",

publisher = "Open Journals",

number = "71",

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T1 - SurfinPy 2.0

T2 - A Phase Diagram Generator for Surfaces and Bulk Phases

AU - Tse, Joshua

AU - Molinari, Marco

AU - Parker, Stephen C.

AU - Symington, Adam. R.

N1 - The authors acknowledge support from the EPSRC (EP/K025597/1 and EP/R010366/1), and the Royal Society (Newton Advanced Fellowship NA150190).

PY - 2022/3/3

Y1 - 2022/3/3

N2 - SurfinPy is a Python module for generating phase diagrams from data derived from ab initio and/or classical methodologies.

AB - SurfinPy is a Python module for generating phase diagrams from data derived from ab initio and/or classical methodologies.

KW - Chemistry

KW - Physicsmar

KW - Density Functional Theory

KW - Solid State Chemistry

KW - Simulation

KW - materials

U2 - 10.21105/joss.04014

DO - 10.21105/joss.04014

M3 - Comment/debate

VL - 7

JO - The Journal of Open Source Software

JF - The Journal of Open Source Software

SN - 2475-9066

IS - 71

M1 - 4014

ER -

SurfinPy 2.0: A Phase Diagram Generator for Surfaces and Bulk Phases

Abstract

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Computational Design and Engineering of Metal Oxide Nanozymes

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