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• December 01, 2020

  MRS 2020 #2: Predicting materials synthesis

  Being able to predict the properties of a hypothetical material is one thing, being able to predict if that material can ever be realised is quite another thing. I can recall hours playing around with swapping elements and playing what-if games in the DFT universe. You could discover all kinds of great new electronic structures, but show them to an experimental chemist and they would laugh you out of the room. This actually highlights two problems, one (probably the main one) is that simply being able to optimise a geometry is no guarantee that a structure is actually plausible, but the other is that experimental chemists tend to be very focussed on the space of compounds and molecules that they know, it can be hard to discover truly novel systems. So some kind of AI that can reliably and in an un-biased manner explore chemical space should be able to overcome this, right? The problem is how do measure synthesisability to train such a system?

• November 29, 2020

  MRS 2020 #1: Active learning and automated materials science

  Automation of materials discovery and robotic labs has had a big year, for a nice overview there is an article in Nature covering many recent breakthroughs. This popularity is reflected in a lot of exciting talks at MRS on the topic of automated labs, I’ll very quickly cover background on one of the most important enabling methods for automated labs, that is active learning, and then give a pick of three talks that really caught my attention.1 I obviously missed a bunch of really interesting talks, this is by no means exhaustive. ↩

• August 10, 2019

  Materials Hipster #7: Laura Ratcliff

  Laura tells us how she finds time to program next generation materials modelling code, while playing the harp and writing a novel.

• June 23, 2018

  Materials Hipster #3: David Scanlon

  David tells us how he loves a good lone pair, why Phil King is the king and where to find the best mashed potatoes on earth.

• January 28, 2018

  Hydrogen bonding in hybrids

  I explore how our new work sheds light on how hydrogen bonding controls the properties of hybrid organic-inorganic perovskite materials. The full paper was published late 2017 in The Journal of Physical Chemistry Letters, it’s free open access and you can find it here.