Pauling’s rules guided Monte Carlo search (PAMCARS): A shortcut of predicting inorganic crystal structures

The Monte Carlo method is applied to finding missing atoms in solving inorganic crystal structures without applying a rigid-body approximation. Whole powder patterns of α-SiO2 and Mg2SiO4 were used for testing a procedure. Four atoms among the six in the asymmetric unit of Mg2SiO4 could be found in the present analysis. The use of well-refined profile parameters enhanced the frequency of correct structure configurations in the Monte Carlo search. Utilizing structural information available for constructing a trial configuration is also considered to be important for efficiently searching the structure solution. A procedure for assignment of equivalent positions to respective atoms is presented. The method can be used as a powerful tool for finding missing atoms in a partially solved structure. A histogram of weighted reliability index in Monte Carlo calculations is very informative for evaluating the performance of the method. ©

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Characterization of a hybrid Monte Carlo search algorithm for structure determination

Journal of Applied Crystallography ◽

10.1107/s0021889804028894 ◽

2005 ◽

Vol 38 (1) ◽

pp. 107-111 ◽

Cited By ~ 6

Author(s):

Anders J. Markvardsen ◽

Kenneth Shankland ◽

William I. F. David ◽

Gareth Didlick

Keyword(s):

Monte Carlo ◽

Crystal Structures ◽

Structure Determination ◽

Search Algorithm ◽

Time Frame ◽

Control Parameters ◽

Acta Cryst ◽

Hybrid Monte Carlo ◽

Monte Carlo Search ◽

Reasonable Time Frame

A hybrid Monte Carlo (HMC) search algorithm has recently been shown to be a promising method for structure determination from powder diffraction data [Johnston, David, Markvardsen & Shankland (2002).Acta Cryst.A58, 441–447]. Here, the performance of the algorithm on a number of different crystal structures is investigated as a function of its control parameters. This detailed analysis required the use of a system for distributed computing in order to keep the calculation times within a reasonable time frame. The results obtained confirm previous findings and a detailed discussion of the effect of the control parameters on the efficiency of the HMC method is provided. The results suggest a method for setting these parameters automatically, which is an essential step if HMC is to find routine use in the determination of crystal structures.

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Correction to Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures

Inorganic Chemistry ◽

10.1021/acs.inorgchem.1c00812 ◽

2021 ◽

Author(s):

Hillary Pan ◽

Alex M. Ganose ◽

Matthew Horton ◽

Muratahan Aykol ◽

Kristin Persson ◽

...

Keyword(s):

Crystal Structures ◽

Coordination Number ◽

Prediction Algorithms ◽

Inorganic Crystal

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Generating structured test data with specific properties using nested Monte-Carlo search

Proceedings of the 2014 conference on Genetic and evolutionary computation - GECCO '14 ◽

10.1145/2576768.2598339 ◽

2014 ◽

Cited By ~ 9

Author(s):

Simon Poulding ◽

Robert Feldt

Keyword(s):

Monte Carlo ◽

Test Data ◽

Monte Carlo Search ◽

Structured Test

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The Principle of Maximal Simplicity for Modular Inorganic Crystal Structures

Crystals ◽

10.3390/cryst11121472 ◽

2021 ◽

Vol 11 (12) ◽

pp. 1472

Author(s):

Sergey V. Krivovichev

Keyword(s):

Crystal Structures ◽

Structure Prediction ◽

Structural Information ◽

Structural Complexity ◽

Configurational Entropy ◽

Sensu Stricto ◽

Least Action ◽

Inorganic Crystal ◽

Principle Of Least Action ◽

Structure Description

Modularity is an important construction principle of many inorganic crystal structures that has been used for the analysis of structural relations, classification, structure description and structure prediction. The principle of maximal simplicity for modular inorganic crystal structures can be formulated as follows: in a modular series of inorganic crystal structures, the most common and abundant in nature and experiments are those arrangements that possess maximal simplicity and minimal structural information. The latter can be quantitatively estimated using information-based structural complexity parameters. The principle is applied for the modular series based upon 0D (lovozerite family), 1D (biopyriboles) and 2D (spinelloids and kurchatovite family) modules. This principle is empirical and is valid for those cases only, where there are no factors that may lead to the destabilization of simplest structural arrangements. The physical basis of the principle is in the relations between structural complexity and configurational entropy sensu stricto (which should be distinguished from the entropy of mixing). It can also be seen as an analogy of the principle of least action in physics.

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