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zhubonan / airsspy

Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)
GNU General Public License v2.0
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Could you provide the parameters description of the buildcell? #1

Open dirocCen opened 2 years ago

dirocCen commented 2 years ago

Such as MINSEP SLACK SYMM XAMP. I read the Buildcell Manual, but the documentation is not complete. https://airss-docs.github.io/technical-reference/buildcell-manual/

zhubonan commented 2 years ago

Thanks for your query!

MINSEP is the minimum species-wise separation SLACK is a parameter to "relax" the MINSEP specification and also help for adjusting the structure into the specified MINSEP, through a "soft-sphere" interatomic potential. SYMM controls the number of symmetires. XAMP is a amplitude of random displacement in the X direction.

Unfortunately there is not a single official comprehensice manual/reference for buildcell. It is better to actually learn in a practical way by running through the exmaples (and experiment base on those), especially the 1.X series which teachs how to do searching of Lennard-Jone clustesr/solids and will go through some common settings. They can be run on a normal laptop and does not require any other code installation (e.g. DFT) .

This python package is useful if you want to build something a bit more complex (e.g. interface/surfaces). To be honest, for bulk structure search I just use a text editor to write the seed file😆🤣

dirocCen commented 2 years ago

Thanks for your answers and suggestions. This python package is really helpful.