The prediction of crystal structures from first principles has been one of the grand challenges for computational methods in chemistry and materials science. The goal of being able to reliably predict crystal structures at an atomistic level of detail, given only the chemical composition as input, presents several challenges. A solution to the crystal structure prediction challenge requires advances in several areas of computational chemistry. Theoretical chemists have naturally been drawn to these challenges from an academic perspective, while the development of methods for solving the problem of crystal structure prediction has also been motivated by a growing range of applications where reliable structure prediction is sought and could guide experimentation.
Crystal structure predictions have been used to study organic molecules such as polymorphism of pharmaceutical molecules, where changes in crystal form can lead to changes in important physical and chemical properties, which must be strictly controlled in a pharmaceutical product, or inorganic materials where the discovery and computational design of new materials with targeted properties, such as porosity, electronic or mechanical properties are necessary. However, the communities addressing methods and applications in organic and inorganic crystal structure prediction have largely remained separate, due to the different approaches that have been used in these two areas. The community as a whole will benefit from cross-fertilisation of ideas and methods that would result from this Faraday Discussion meeting, as well as bringing these theoreticians together with interested experimentalists.
The Discussion will appeal to researchers from computational chemistry, informatics, physics (applying solid state electronic structure methods) and materials science in the development of methods. Applications of the methods also cover several fields, including crystallography, crystal engineering, minerology and pharmaceutical materials.
Faraday Discussions have a special format where research papers written by the speakers are distributed to all participants before the meeting, and most of the meeting is devoted to discussing the papers. Everyone contributes to the discussion - including presenting their own relevant research. The research papers and a record of the discussion are published in the journal Faraday Discussions.
A wide range of methods have been developed to search crystal packing space to locate all possible structures, or the lowest energy crystal structures, of a given composition, and new methods continue to be developed. The session will focus on algorithms that have been developed for crystal structure searching for molecular crystals, network materials (such as metal-organic frameworks, zeolites, covalent organic frameworks) and minerals.
Crystal structure evaluation: calculating relative stabilities and other criteria
The methodological aspect of crystal structure prediction that has dominated recent activity is the development of accurate methods for assessing the relative stabilities of possible structures. These methods range from fast, atom-atom based approaches to computationally demanding electronic structure based approaches to calculating static lattice energies. Recent developments in the computation of free energies and finite temperature effects will also be covered.
Applications of crystal structure prediction – organic molecular structures
Traditionally, this area has been dominated by applications to pharmaceutical materials, which will feature strongly. However, further application areas have emerged recently, such as porous molecular crystals. The session will include discussion of applying these methods in practice, such as consideration of crystal growth conditions and kinetic effects.
Applications of crystal structure prediction – inorganic and network structures
The final session will focus on applications of crystal structure prediction to inorganic systems such as minerals, as well as network materials (eg. zeolites, metal organic frames, covalent organic frameworks) where the covalent bonding is extended through the crystal lattice. These areas have had recent success in anticipating new phases of known materials and suggesting new materials with attractive properties. The session will include discussion of applying newly developed methods in practice.
Crystal structure predictions have been used to study organic molecules such as polymorphism of pharmaceutical molecules, where changes in crystal form can lead to changes in important physical and chemical properties, which must be strictly controlled in a pharmaceutical product, or inorganic materials where the discovery and computational design of new materials with targeted properties, such as porosity, electronic or mechanical properties are necessary. However, the communities addressing methods and applications in organic and inorganic crystal structure prediction have largely remained separate, due to the different approaches that have been used in these two areas. The community as a whole will benefit from cross-fertilisation of ideas and methods that would result from this Faraday Discussion meeting, as well as bringing these theoreticians together with interested experimentalists.
The Discussion will appeal to researchers from computational chemistry, informatics, physics (applying solid state electronic structure methods) and materials science in the development of methods. Applications of the methods also cover several fields, including crystallography, crystal engineering, minerology and pharmaceutical materials.
Format
The Faraday Division have been organising high impact Faraday Discussions in rapidly developing areas of the physical sciences, with a focus on physical chemistry and its interfaces with other scientific disciplines for over 100 years.Faraday Discussions have a special format where research papers written by the speakers are distributed to all participants before the meeting, and most of the meeting is devoted to discussing the papers. Everyone contributes to the discussion - including presenting their own relevant research. The research papers and a record of the discussion are published in the journal Faraday Discussions.
Aims
This meeting aims to gather key participants representing the full scientific scope of the topic, including the developers of methods and software, those developing the application of the methods and interested experimentalists who may benefit from advances in predictive computational methods.Themes
Structure searching methodsA wide range of methods have been developed to search crystal packing space to locate all possible structures, or the lowest energy crystal structures, of a given composition, and new methods continue to be developed. The session will focus on algorithms that have been developed for crystal structure searching for molecular crystals, network materials (such as metal-organic frameworks, zeolites, covalent organic frameworks) and minerals.
Crystal structure evaluation: calculating relative stabilities and other criteria
The methodological aspect of crystal structure prediction that has dominated recent activity is the development of accurate methods for assessing the relative stabilities of possible structures. These methods range from fast, atom-atom based approaches to computationally demanding electronic structure based approaches to calculating static lattice energies. Recent developments in the computation of free energies and finite temperature effects will also be covered.
Applications of crystal structure prediction – organic molecular structures
Traditionally, this area has been dominated by applications to pharmaceutical materials, which will feature strongly. However, further application areas have emerged recently, such as porous molecular crystals. The session will include discussion of applying these methods in practice, such as consideration of crystal growth conditions and kinetic effects.
Applications of crystal structure prediction – inorganic and network structures
The final session will focus on applications of crystal structure prediction to inorganic systems such as minerals, as well as network materials (eg. zeolites, metal organic frames, covalent organic frameworks) where the covalent bonding is extended through the crystal lattice. These areas have had recent success in anticipating new phases of known materials and suggesting new materials with attractive properties. The session will include discussion of applying newly developed methods in practice.
Useful links
Downloads
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Programme
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Session 1: Structure searching methods
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Session 2: Crystal structure evaluation: calculating relative stabilities and other criteria
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Session 3: Applications of crystal structure prediction – organic molecular structures
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Session 4: Applications of crystal structure prediction – inorganic and network structures
