Inorganic Structure Prediction

Index

A  B  C  D  F  H  I  L  M  O  S  T  U  Z

Index

Anneal Parameters control panel, 21

atom pair constraints, 38

bold type, meaning, 4, 5

Cation Locator

general steps in calculation, 27

methodology, 27

minimum-image convention, 29

and inter-sorbate energies, 29

coordination term

use in structure solution, 12

crystal structures

steps in determining, 7

Discover, 7, 23

optimization after using Solids_Simulation, 15

DLS, 7, 23

accessing, 34

advanced features, 39

cell parameters, 39

constraints, 37

design of the interface, 35

DLS Controls control panel, 40

DLS Edit Atom Pair Table control panel, 41

DLS Fixed Atom Constraints control panel, 40

DLS Load/Save Atom Pair Constraints control panel, 40

DLS Refinement Options control panel, 40

DLS Set-up Atom Pair Constraints control panel, 40

DLS Unit Cell Constraints control panel, 40

fixed atom constraints, 38

how to obtain documentation for DLS-76, 34

initializing and running, 36

loading and saving atom pair constraints, 38

methodology, 34

refinement options, 39

scope of the documentation, 34

DLS-UI

see DLS

DLS-76

how to obtain more documentation, 34

see DLS

figure of merit

ionic solids, 11, 14

fixed atom constraints, 38

Framework Anneal, 20

Bridging Atom, 22

conrol panel, 21

control panel, 21

evaluating results, 23

Framework Anneal control panel, 22

Framework Controls control panel, 22

methodology, 20

Scale Factors parameter, 22

Space Group parameter, 21

Total Number Of T-atoms parameter, 21

Unique Number Of T-atoms parameter, 21

Unique Number of T-atoms parameter, 23

framework annealing, 16

help, on-screen, 4

ionic solids

figure of merit, 14

structure solution, 17

italic type, meaning, 4, 5

lattice energy minimization, 17

merging, T-atom, 12

Metal-Oxide Anneal, 20

and space group symmetry, 20

Composition of Unit Cell text entry box, 20

control panel, 20

Cooling Schedule parameters, 21

evaluating results, 23

Metal-Oxide Controls control panel, 21

methodology, 20

Number of Repetitions, 21

methodology

Cation Locator, 27

DLS (note about acquiring DLS-76 documentation), 34

Framework Anneal, 20

Metal-Oxide Anneal, 20

minimum-image convention, 29

and inter-sorbate energies, 29

Molecular Simulations, Inc.

customer support, 4

website, 4

OFF, 23

simulated annealing, 8, 15, 17, 22

cost function, 9

evaluating results, 23

lattice energy minimization, 19

potential model, 19

temperature, 18

temperature decrement factors, 16

structure refinement, 7

structure solution, 7

construction of a figure of merit, 11

definition of unique T-atoms, 13

determining identical topologies, 17

figure of merit components, 12

producing models with lowest energy values, 15

selecting framework from annealing procedure, 16

simulated annealing of figure of merit, 15

use of merging term, 12

Structure Solve

before using tools, 20

Implementation, 15

Introduction, 1

see also Framework Anneal and Metal-Oxide Anneal, 20

Theory, 9

T-atoms

use in structure solution, 9

typewriter font, meaning, 5

typographical conventions, 4

unit cell

creation of, 20

framework structures, 21

isotropic models, 20

specifying, 20

zeolites

characteristics of, 10

definition, 9

definition of figure of merit, 11

T-atoms on symmetry elements, 12