Baymem

Bayreuther software for crystallographic applications of the Maximum Entropy Method

Sander van Smaalen
Laboratory of Crystallography, University of Bayreuth
95440 Bayreuth, Germany

• Announcements

BayMEM is available for distribution according to the licencing conditions.

• Description

BayMEM is a computer program for crystallographic applications of the Maximum Entropy Method (MEM). It can be used to derive the electron density in the unit cell from phased x-ray diffraction data. Different types of PRIOR densities are available. Special feature of BayMEM is that it can be used to determine the electron density of incommensurate crystals in the superspace unit cell.

• License

The use of BayMEM is free of charge for academic research.

If you are interested in obtaining a copy of BayMEM please contact Sander van Smaalen at the University of Bayreuth. You will be send a licence agreement, which you will have to sign and return, before you will receive a copy of BayMEM.

• Known bugs

BayMEM includes computer code according to the MEM-engine proposed by Sakata and Sato (1990). This code is part of the distribution, and can be used for MEM calculations. BayMEM also includes computer code according to the Cambridge algorithm (John Skilling), that is incorporated into BayMEM in the form of the set of subroutines MEMSys5. MEMSys5 is not part of the distribution. You can be provided with the BayMEM to MEMSys5 interface, once you have obtained a licence for MEMSys5.

For MEMSys5 contact:
Maximum Entropy Data Consultants Ltd
South Hill, 42 Southgate St
Bury St Edmunds, Suffolk, IP33 2AZ, ENGLAND.
Email: sales@maxent.co.uk

• Citation

For any work reporting results obtained by BayMEM the appropriate citation is:
S. van Smaalen, L. Palatinus and M. Schneider: The Maximum Entropy Method in superspace, Acta Crystallogr. A 59, 459--469 (2003).

• Contact and support

Sander van Smaalen
Email: smash (at) uni-bayreuth.de
Laboratory of Crystallography
University of Bayreuth
Universitaetsstrasse 30
D-95440 Bayreuth, GERMANY

• Installation

BayMEM is written in Fortran90/95.

• Versions overview

To be announced.

• Publications reporting results obtained with BayMEM

L. Palatinus and S. van Smaalen: The Generalized F-constraint in the Maximum Entropy Method - a study on simulated data. Acta Crystallogr. A 58, 559-576 (2002).

M. Amami, S. van Smaalen, L. Palatinus and A. Ben Salah: Structure investigation of the phase transitions of [N(CH₃)₄]₂HgCl₄. Z. Kristallogr. 217, 532-541 (2002).

S. van Smaalen, L. Palatinus and M. Schneider: The Maximum Entropy Method in superspace, Acta Crystallogr. A 59, 459--469 (2003).

L. Palatinus, M. Amami and S. van Smaalen: The crystal structure of incommensurate ammonium tetrafluoroberyllate studied by structure refinements and the Maximum Entropy Method. Acta Crystallogr. B 60, 127-137 (2004).

S. van Smaalen and L. Palatinus: Applications of the Maximum Entropy Method in Superspace. Ferroelectrics 305, 57–62 (2004). (Proceedings of the international conference on aperiodic crystals APERIODIC 2003, Belo Horizonte, Brasil, 8-13 September 2003.)

L. Palatinus and S. van Smaalen: Incommensurate modulations made visible by the Maximum Entropy Method in superspace. Z. Kristallogr. 219, 719-729 (2004).