ERIS — A Program for MEM analysis from X-Ray and Neutron Diffraction Data
July 24, 2024
LICENSE AGREEMENT
1 INTRODUCTION
2 THEORETICAL BACKGROUND
2.1 The Fundamental Principle of MEM in Crystallography
2.2 The Maximum Entropy Patterson Method
2.3 Optimization Algorithms
2.4 Fourier Transform Algorithms
3 CONSTRAINTS
3.1 F Constraint
3.2 G Constraint
3.3 Generalized Constraint
3.4 Linear Combination of Generalized Constraints
4 WEIGHTING
4.1 Why weighting of observation is necessary
4.2 Weighting based on exponential of \(d\)-spacing
4.3 Weighting based on \(n\)-th power of \(d\)-spacing
4.4 Weighting based on multiplicity of reflections
5 ADJUSTMENT OF STANDARD UNCERTAINTIES
5.1 Powder Diffraction Data (*.fos)
5.2 Single-Crystal Data (*.mem)
6 INSTALLATION AND EXECUTION
6.1 Installation
6.2 Execution
7 INPUT FILES
7.1 Condition Files
7.2 Intensity Files
7.3 File format of *.eris
7.4 File format of *.prf
7.5 File format of *.alb
7.6 File format of *.mem
7.7 File format of *.fos
8 OUTPUT FILES
8.1 Output Files
8.2 File format of *.pgrid
Bibliography
Index
1 INTRODUCTION
2 THEORETICAL BACKGROUND
2.1 The Fundamental Principle of MEM in Crystallography
2.2 The Maximum Entropy Patterson Method
2.3 Optimization Algorithms
2.4 Fourier Transform Algorithms
3 CONSTRAINTS
3.1 F Constraint
3.2 G Constraint
3.3 Generalized Constraint
3.4 Linear Combination of Generalized Constraints
4 WEIGHTING
4.1 Why weighting of observation is necessary
4.2 Weighting based on exponential of \(d\)-spacing
4.3 Weighting based on \(n\)-th power of \(d\)-spacing
4.4 Weighting based on multiplicity of reflections
5 ADJUSTMENT OF STANDARD UNCERTAINTIES
5.1 Powder Diffraction Data (*.fos)
5.2 Single-Crystal Data (*.mem)
6 INSTALLATION AND EXECUTION
6.1 Installation
6.2 Execution
7 INPUT FILES
7.1 Condition Files
7.2 Intensity Files
7.3 File format of *.eris
7.4 File format of *.prf
7.5 File format of *.alb
7.6 File format of *.mem
7.7 File format of *.fos
8 OUTPUT FILES
8.1 Output Files
8.2 File format of *.pgrid
Bibliography
Index
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