PDFfit2 and PDFgui: Computer programs for studying nanostructure in crystals

C. L. Farrow; P. Juhas; J. W. Liu; D. Bryndin; E. S. Boin; J. Bloch; Th Proffen; S. J.L. Billinge

doi:10.1088/0953-8984/19/33/335219

PDFfit2 and PDFgui: Computer programs for studying nanostructure in crystals

C. L. Farrow, P. Juhas, J. W. Liu, D. Bryndin, E. S. Boin, J. Bloch, Th Proffen, S. J.L. Billinge

Research output: Contribution to journal › Article › peer-review

1597 Scopus citations

Abstract

PDFfit2 is a program as well as a library for real-space refinement of crystal structures. It is capable of fitting a theoretical three-dimensional (3D) structure to atomic pair distribution function data and is ideal for nanoscale investigations. The fit system accounts for lattice constants, atomic positions and anisotropic atomic displacement parameters, correlated atomic motion, and experimental factors that may affect the data. The atomic positions and thermal coefficients can be constrained to follow the symmetry requirements of an arbitrary space group. The PDFfit2 engine is written in C++ and is accessible via Python, allowing it to inter-operate with other Python programs. PDFgui is a graphical interface built on the PDFfit2 engine. PDFgui organizes fits and simplifies many data analysis tasks, such as configuring and plotting multiple fits. PDFfit2 and PDFgui are freely available via the Internet.

Original language	English
Article number	335219
Journal	Journal of Physics Condensed Matter
Volume	19
Issue number	33
DOIs	https://doi.org/10.1088/0953-8984/19/33/335219
State	Published - Aug 22 2007
Externally published	Yes

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Cite this

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title = "PDFfit2 and PDFgui: Computer programs for studying nanostructure in crystals",

abstract = "PDFfit2 is a program as well as a library for real-space refinement of crystal structures. It is capable of fitting a theoretical three-dimensional (3D) structure to atomic pair distribution function data and is ideal for nanoscale investigations. The fit system accounts for lattice constants, atomic positions and anisotropic atomic displacement parameters, correlated atomic motion, and experimental factors that may affect the data. The atomic positions and thermal coefficients can be constrained to follow the symmetry requirements of an arbitrary space group. The PDFfit2 engine is written in C++ and is accessible via Python, allowing it to inter-operate with other Python programs. PDFgui is a graphical interface built on the PDFfit2 engine. PDFgui organizes fits and simplifies many data analysis tasks, such as configuring and plotting multiple fits. PDFfit2 and PDFgui are freely available via the Internet.",

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AU - Farrow, C. L.

AU - Juhas, P.

AU - Liu, J. W.

AU - Bryndin, D.

AU - Boin, E. S.

AU - Bloch, J.

AU - Proffen, Th

AU - Billinge, S. J.L.

PY - 2007/8/22

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AB - PDFfit2 is a program as well as a library for real-space refinement of crystal structures. It is capable of fitting a theoretical three-dimensional (3D) structure to atomic pair distribution function data and is ideal for nanoscale investigations. The fit system accounts for lattice constants, atomic positions and anisotropic atomic displacement parameters, correlated atomic motion, and experimental factors that may affect the data. The atomic positions and thermal coefficients can be constrained to follow the symmetry requirements of an arbitrary space group. The PDFfit2 engine is written in C++ and is accessible via Python, allowing it to inter-operate with other Python programs. PDFgui is a graphical interface built on the PDFfit2 engine. PDFgui organizes fits and simplifies many data analysis tasks, such as configuring and plotting multiple fits. PDFfit2 and PDFgui are freely available via the Internet.

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PDFfit2 and PDFgui: Computer programs for studying nanostructure in crystals

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