VisualHabit - Practical Training

11th and 12th December 2017

The University of Leeds invites ADDoPT partners to take advantage of this opportunity to receive training in VisualHabit and related modelling software. The VisualHabit interface developed at Leeds builds on the power of the CCDC Mercury crystal structure platform, allowing a highly visual and graphical interaction with the underlying computational engine. Course details are as follows.

Day One: Monday 11 December 09.30 – 17.00 University of Leeds—4.18 Civil Engineering

Basic Crystal Science - Kevin Roberts, Leeds
  • Crystallography (crystal lattice, units cells, crystal systems, crystal planes/directions)
  • Crystal lattice defects (point defects, dislocations, stacking faults)
  • Crystal symmetry, space groups
  • Crystallisation
Crystal Chemistry and Synthonic Engineering – Ian Rosbottom, Leeds

  • Intermolecular interactions (synthons) & their modelling using empirical force fields
  • Coordination sphere, lattice energy
  • Synthons (home- & hetero-) & synthonic engineering
  • Morphologies & surface chemistry

Introduction to CCDC & Mercury – Andy Maloney, CCDC
VisualHabit - Jonathan Pickering, Leeds
  • Mercury features for crystal analysis
  • VisualHabit in Mercury (habit prediction)
  • Synthonic analysis (bulk & surface)
  • Intermolecular interactions using mol/mol searching
  • Interactions at the crystal surface (systematic search)
  • Known limitations of VisualHabit & systematic search
Particle Processing Properties: Current VH Capabilities – Ian Rosbottom, Leeds

  • Surface energy & weighted crystal particle surface energy
  • IGC relevance
  • Cohesively & adhesively
  • Polymorphic changes
  • Intermolecular interactions solvation, co-crystals, salt pairs)
  • Solvent mediated morphology
Mechanical Properties - Jonathan Pickering, Leeds
  • Elasticity, plasticity
  • Dislocations energies, slip planes, slip systems
  • Cleavage & fracture vs plastic deformation

Use of Mercury & VisualHabit in an Industrial Setting – Robert Docherty, Pfizer
  • Including Software demo

Day Two: Tuesday 12 December 0930-1230 University of Leeds—SCAPE, GR06

Hands-on Training - Jonathan Pickering (lead)

Case study on how to analyse a crystal using VisualHabit & SystSearch

  • Investigate the crystal using Mercury.
  • Calculate lattice energy & morphology using VisualHabit
  • Find the geometric properties of a single crystal
  • Observe the environment of a single molecule
  • Find the surface and attachment energies.
  • Model interaction with a solvent and find hydrogen bonding lengths.

Software demo + hands-on training/practice

1230-1500 University of Leeds—4.18 Civil Engineering

What’s Happening in VisualHABIT? Future Capabilities - Jonathan Pickering & Ian Rosbottom

Forward Look: What else is needed?

  • VisualHabit – DL_POLY interface
  • Prediction of elastic tensors & breakage
  • Dissolution modelling of facetted crystals
  • Impurity segregation
  • Modelling crystal/crystal interactions
  • Intermolecular interactions: co-crystals, salt pairs
  • Cluster modelling (polymorphic stability & crystallisability)
  • Binning energies by ASU atom (Debug -2 in H98

Contact Jeanine Ferguson at University of Leeds for full details and joining instructions.