[ase-users] [EXTERNAL] Question about bonds creation ways

[Hermes, Eric]

1. You are correct, it's based on distance

2. I believe the cutoff is 1.15 time the sum of the covalent radii of the two atoms. That coefficient might be wrong, but that's more or less how its done.


Remember that the bonds are just for the GUI; ASE Atoms objects do not have any concept of atomic bonds.


Eric Hermes

________________________________
From: ase-users-bounces at listserv.fysik.dtu.dk <ase-users-bounces at listserv.fysik.dtu.dk> on behalf of HUANG Xiaona via ase-users <ase-users at listserv.fysik.dtu.dk>
Sent: Tuesday, March 26, 2019 7:29 PM
To: ase-users at listserv.fysik.dtu.dk
Subject: [EXTERNAL] [ase-users] Question about bonds creation ways

Hello,
This is ElinaHuang.
I have a question about bonds creation ways.

In ase gui, through "View" tab, we can "show bonds". I want to know:

1.     If the bonds are created merely through: if the distance of two atoms closer than their cutoff, they will be bonded together?

2.     If it is. Then if the cutoff for two specific kinds of atoms is constant?


Thank you for your time.

Sincerely
ElinaHuang



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