Dr Toms Rekis

Chemist. Crystallographer. Bringing atoms from the reciprocal to the real space, or sometimes superspace. Used to study symphony orchestra conducting.

[Dr Toms Rekis @mol_crystal_guy]

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[Chemistry World @ChemistryWorld]

PhAI can solve the so-called ‘phase problem’ with lower-quality data than is needed for other methods and quickly arrives at high quality solutions.
https://t.co/S73BZP2N36

[Anders Larsen @AndersSL]

Really happy that our paper on solving the crystallographic phase problem using neural networks is out in @ScienceMagazine. Thanks to @mol_crystal_guy and @AndersOMadsen for a great collaboration. https://t.co/yEJqFQaIZY

[Robert Hovden @hovden]

Today we've launched our book "Atlas of Fourier Transforms". It has been a two year passion project led by Miti Shah, a student in our lab. It is uniquely comprehensive and suitable as a coffee table book or advanced research reference. The full pitch is on Kickstarter.
https://t.co/rcmgLLjHpL

[Dr Toms Rekis @mol_crystal_guy]

@ntumanov_Xray I like Z’=8. Will it be published? I wonder what the anion is.

[The Royal Society @royalsociety]

Born #OnThisDay in 1903 was crystallographer Kathleen Lonsdale FRS. She was one of the first two female scientists to be elected as a Fellow of the Royal Society, along with Marjory Stephenson. She discovered the structure of benzene, and was a committed pacifist.

[Marko Rodic @kristalograf]

Kathleen Lonsdale (neé Yardley), a pioneer in #Xray #crystallography, was born in 1903 #OTD. Famous for proving #benzene core structure; structure factor calculation formulas; serving as editor of Int. Tables for #Xray #crystallography (1952) & first woman @IUCr president (1966).

[Marko Rodic @kristalograf]

Hodgkin made huge contributions to #Xray #crystallography, determining the structures of #cholesterol iodide in 1943, #penicillin in 1945 (finding the least expected beta-lactam structure), and #vitamin B12 in 1955—result described by L. Bragg as "breaking the sound barrier".

[Dr Toms Rekis @mol_crystal_guy]

@stecanossa @MJCliffe @IUCr Don’t forget molecular solid solutions where positions are different for at least some atoms of the two (or more) components. The more we try to define… continuum is hard to accept.

[Dr Toms Rekis @mol_crystal_guy]

@stecanossa @ETH Congrats Stefano! ;)

[Dr Toms Rekis @mol_crystal_guy]

@MartinWard_xtal @AndersOMadsen Most likely only the patterns.

[Dr Toms Rekis @mol_crystal_guy]

Crystallography is science of linear transformation.

[Dr Toms Rekis @mol_crystal_guy]

@biochem_fan The space is VERY large, so many degrees of freedom.

[Dr Toms Rekis @mol_crystal_guy]

@biochem_fan @AndersSL can elaborate here. All indications are there that non-centrosymmetry will not be a problem. Already this network can find all 8 structure semivariants equally well.

[Dr Toms Rekis @mol_crystal_guy]

@biochem_fan No, we did not try anything in real space. Setting everything up in the reciprocal space felt the way to go. I don’t know what exactly was tried, but was the origin problem dealt with?

[Dr Toms Rekis @mol_crystal_guy]

@biochem_fan That’s just to be able to solve structures where some of the strongest reflections are missing due to whatever reasons. Of course the next step is to generate realistic incomplete data — missing cone/wedge in ED or incompleteness in high-pressure studies. That’s planned!

[Dr Toms Rekis @mol_crystal_guy]

@ntumanov_Xray It’s there with some examples. :)

[Dr Toms Rekis @mol_crystal_guy]

Imagine solving crystal structures from low-resolution SC- and PXRD data with a single click!? Our pilot study was designed for small unit cells and P21/c (+supergroups) only, but the results are striking! Preprint: https://t.co/1rbqIBswi5 @AndersSL @AndersOMadsen

[Dr Toms Rekis @mol_crystal_guy]

@MartinWard_xtal @AndersSL @AndersOMadsen If P1 was cracked, structure in any space group would be solvable with that (if the data represent a regular 3D structure). Twinning or some other irregularities would of course pose problems. But ideas for further work are endless. For example, dealing with merohedral twinning.

[Dr Toms Rekis @mol_crystal_guy]

@MartinWard_xtal @AndersSL @AndersOMadsen The ultimate goal would be P1. @AndersSL is wizarding. We initially chose only one space group for convenience. All supergroups are possible if the data are indexed leading to specific (mostly non-standard) settings that bring the symmetry operators in congruence.