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Methods and applications of crystal structure prediction Faraday Discussion

11 - 13 July 2018, Cambridge, United Kingdom

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. 


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.


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.


Structure searching methods
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.
Abstract Submission
Abstract Submission for Methods and applications of crystal structure prediction: Faraday Discussion is now open

Submit your poster abstract by 30 April 2018

Oral Abstracts and Research Papers 

A full research paper containing new unpublished results always accompanies oral presentations at Faraday Discussions. Submit an oral/paper abstract if you wish to be considered for an oral presentation and associated published paper. The oral/paper abstract should outline current research in progress. Authors of the selected abstracts must then submit a full research paper with a significant amount of new unpublished work by 19 February 2018

The research papers are reviewed upon submission and are sent to all delegates 4 weeks before the meeting so they can be read in advance. At the meeting the presenting author is allowed five minutes to highlight the main points of their paper, and the rest of the time is for discussion. The discussion is recorded and will be published alongside the research paper in the Faraday Discussion Volume. 

Poster Abstracts 

Submit your poster abstract by 30 April 2018. Posters are displayed throughout the meeting and a poster session is held on the first evening. The Faraday Division Poster Prize will be awarded to the best poster presented by a student at the conference. 

Travel grants are available for PhD students, postdocs within 10 years of completing their PhD and early career scientists within 10 years of leaving full time education. There are also a number of non-competitive travel grants available. See the bursaries section for more details.

Additional Information

Authors will be notified of the outcome of the review process within about 6 weeks of the submission deadline. The abstracts should be no longer than one A4 page in portrait layout. Please ensure you provide the details of the presenting author and indicate whether you are submitting an abstract for oral or poster presentation.
**Please note Early bird Registration has been extended until 4th June 2018**
Please read the registration information on this page before registering.
Register by clicking on the online registration link on this page.
Please note accommodation is not included in the registration fee.

Registration includes

  • Attendance at the sessions
  • Refreshments throughout the meeting
  • Lunch on all three days
  • Attendance at the poster drinks reception on Wedneday 11 July
  • Attendance at the conference dinner on Thursday 12 July
  • A copy of the discussion pre-prints
  • A copy of the final theme issue of Methods and applications of crystal structure prediction: Faraday Discussion containing papers presented at the Discussion (issued approximately 6 months after the meeting)**
  • For non-member registrants, membership of the Royal Society of Chemistry until the end of 2018
Registration fees are as follows:
Early Bird
(by 4th June 2018)
Standard Registration
(by 11 June 2018)
Member*               £355                    £410
Non-Member***              £460                    £515
Student Member*              £170                    £225
Student Non-Member              £195                    £250

Registration fees are VAT exempt.

* If you are an Royal Society of Chemistry member and wish to register for this meeting, please select the member option on the online registration page. You will need to enter your membership number.

**Excluding students, who can order the volume at a reduced price at the conference.

***For non-member registrants, affiliate membership of the Royal Society of Chemistry until the end of 2018, the affiliate membership application will be processed and commence once the registrant has attended the event.

Student Delegates

In order to encourage undergraduate or postgraduate students to attend the Discussion, a reduced conference fee (to include a set of pre-prints but not the final Discussion Volume) is available. This fee applies to those undertaking a full time course for a recognised degree or a diploma at a university or equivalent institution.

A copy of the publication may be purchased at less than half price, only for orders placed at the meeting where an application form will be made available.

Conference Dinner

The conference dinner on Tuesday 12 July 2018 and is included in the regsitration fee.
Book now

Terms and Conditions for Events run by the Royal Society of Chemistry

We have two types of grants available to Royal Society of Chemistry members in the Associate category or above to attend this meeting:
  • A limited number of non-competitive travel grants of up to £200 are available for PhD students and early career scientists. These are assigned on a first come, first served basis. 
  • Competitive grants of up to £800 are available to assist with international travel expenses for PhD students, postdocs within 10 years of completing their PhD and early career scientists (including technicians and industrialists) within 10 years of leaving full time education. In addition, applicants must have held any form of RSC membership for at least a year prior to application. 
To take advantage of these grants and many other benefits, become a member. Follow the link on the right hand side to find out more and join today!
Applications for either grant should be submitted as early as possible, but at least 8 weeks in advance of the start of the meeting. Please see respective terms & conditions for full eligibility information.

Sponsorship information
A selection of sponsorship opportunities is available for companies who would like to promote their activities at Methods and applications of crystal structure prediction: Faraday Discussion

As well as booking a table top exhibition space, there are opportunities to sponsor social events, advertise in the abstract book or place a promotional item in delegate packs. For further information and prices please download the sponsorship menu from this page.

Please note that exhibition spaces are limited, spaces will be allocated on a first come first served basis.

If you would like more information about sponsoring Methods and applications of crystal structure prediction: Faraday Discussion, please contact the Commercial Sales Department at the Royal Society of Chemistry. (

  Sponsorship Menu
Murray Edwards College

Murray Edwards College, Murray Edwards College, Huntingdon Road, Cambridge, CB3 0DF, United Kingdom

Rooms can be booked at Murray Edwards for £73.50 a night (including breakfast). Rooms are single occupancy. Murray Edwards College is not able to offer double occupancy rooms.  Room booking is via the registration process.

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Organised by the Faraday Division in association with the Organic Division and Materials Chemistry Division.
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