BayMEM is a computer program for application of the Maximum Entropy Method for reconstructions of electron densities of both periodic and aperiodic crystals. It also contains an option of ab initio structure solution with the charge flipping algorithm [3], applicable also to the modulated structures [4].
The Maximum Entropy Method (MEM) is a computational method for model-free reconstructions of electron densities. It can reveal features of the electron densities that are difficult to describe by the parametric model, like anharmonic displacements of atoms, disorder, partial occupancies, or deformations of the electron densities due to the bonding. The charge flipping algorithm allows for an ab initio structure solution of structures up to a few hundred atoms in the unit cell. The algorithm is strictly ab initio, it requires neither the knowledge of chemical composition, nor the absolute scale of the data. It can be used to solve modulated structures directly in superspace without knowledge of the basic structure. The program BayMEM is available free of charge for non-commercial users. The program is written in Fortran 90 and it is currently distributed as a source code. For more information please contact prof. Sander van Smaalen, University od Bayreuth, Germany (smash@uni-bayreuth.de) or Lukas Palatinus, Institute of Physics, Czechia (palat@fzu.cz). References:
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