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Research project

Active Learning for Computational Polymorph Landscape Analysis

Staff

Lead researcher

Professor Graeme Day

Professor of Chemical Modelling

Research interests

  • crystal structure prediction
  • materials discovery
  • computational chemistry
Connect with Graeme

Email: G.M.Day@soton.ac.uk

Other researchers

Professor Simon Coles

Professor of Structural Chemistry

Research interests

  • The work we do is highly collaborative and multidisciplinary and can broadly be split into three overlapping themes:
  • 1) National Crystallography Service (NCS, www.ncs.ac.uk) & Physical Sciences Data-science Service (PSDS, www.psds.ac.uk) These national centres provide centralised facilities for UK researchers at a level that is beyond that achievable in any single institution. The NCS provides data collection and crystal structure analysis for the UK chemistry community. It also performs projects based on more advanced techniques, involving a dedicated team of experts employing cutting edge techniques and the use of very high-powered laboratory diffractometers or the UK synchrotron, Diamond. The PSDS provides national-level access to databases and is building infrastructure on top of these to drive and support data-driven approaches to scientific discovery.
  • 2) Structural Chemistry We have an interest in determining the mechanisms of solid-state reactions and transformations and use a variety of diffraction and physical characterisation methods for this. Other work focuses on discovering and investigating structure-property relationships, the determination of charge densities and their properties and 'value-added' quantum mechanical calculations to compute properties from crystal structures. We also collaborate with other disciplines in a number of areas such as macromolecular crystallography (Biology), crystal growth (biology) and CT imaging (Engineering).
Connect with Simon

Email: S.J.Coles@soton.ac.uk

Professor Dave Woods

Professor of Statistics

Research interests

  • Design of experiments
  • Bayesian statistics
  • Statistical computing
Connect with Dave

Email: D.Woods@soton.ac.uk

Collaborating research institutes, centres and groups

Statistical Sciences Research Institute (S3RI)

We use statistics and demography methodologies to improve the way data is used.

Characterisation and Analytics

Combing specialists from mass spectrometry, nuclear magnetic resonance spectroscopy and X-ray diffraction to create a world-class problem solving team.

Computational Systems Chemistry

Our research covers a broad range of domains from nanoscale materials properties, atmospheric chemistry, through to biological systems.

Statistics

Our research is focussed on three themes: design and analysis of experiments, statistical modelling, and biostatistics. As part of the Southampton Statistical Sciences Research Institute (S3RI), we have close links with statisticians and stochastic modellers across the University, especially those in the Division of Social Statistics and Demography.

Research outputs

Multi-fidelity statistical machine learning for molecular crystal structure prediction
Olga Egorova, Roohollah Hafizi, David Woods & Graeme M. Day, 2020, Journal of Physical Chemistry A, 124(39), 8065-8078
DOI: 10.1021/acs.jpca.0c05006
Type: article