The ReCrystals (Repair Crystal) Program¶
Authors: Dr. Geoffrey Weal*,†, Dr. Chayanit Wechwithayakhlung†, Dr. Josh Sutton*, Dr. Daniel Packwood†, Dr. Paul Hume*, Prof. Justin Hodgkiss*
* Victoria University of Wellington, Wellington, New Zealand; The MacDiarmid Institute for Advanced Materials and Nanotechnology, Wellington, New Zealand.
† Institute for Integrated Cell-Material Sciences (iCeMS), Kyoto University, Kyoto, Japan.
Group pages: https://people.wgtn.ac.nz/paul.hume/grants, https://www.packwood.icems.kyoto-u.ac.jp/, https://people.wgtn.ac.nz/justin.hodgkiss/grants
What is the ReCrystals (Repair Crystal) Program¶
The ReCrystals (Repair Crystal) program is designed to allow you to make changes to the molecules in your crystal. This is helpful in cases where the crystals have structural problems. These include:
- Extra or missing hydrogens
- Wonky hydrogens (sp2 hydrogens on conjugated molecules in sp3 positions, methyl hydrogens slightly off)
- Wonky atoms (common with saturated and unsaturated aliphatic side-chains)
Note: This program is not designed to allow you to fundamentally change the crystal structure. This program is only designed to make slight modifications, such as
- removing wonky aliphatic side-chains that don't matter for performing charge-transfer calculations,
- adding missing hydrogens to molecules in the crystal,
- and other slightly modifications
Installation¶
It is recommended to read the installation page before using the ReCrystals program. See Installation: Setting Up ReCrystals and Pre-Requisites Packages for more information. Note that you can install ReCrystals through pip3 and conda.
Guide To Using ReCrystals¶
After you have installed ReCrystals, see How To Use The ReCrystals Program to learn about how to use this program.
The Grand Scheme¶
The ReCrystals program is used as part of a grand scheme for calculating the excited-state electronic properties of molecules in a crystal. This includes simulations of exciton and charge diffusion through crystal structures, in particular for organic molecules (but not limited to them). This scheme is shown below, along with where the ReCrystals program is used in this scheme.
