Can LobsterPy help me distinguish between metallic and covalent bonds?

[ThomasWarford]

Hi,

I'm thinking of using LobsterPy to classify bonds as covalent vs ionic vs metallic. In my mind I could possibly use a structure graph with ICOBI, ICOHP values for each edge.

Is this possible/reasonable?

Thanks

[naik-aakash]

Hi,

I'm thinking of using LobsterPy to classify bonds as covalent vs ionic vs metallic. In my mind I could possibly use a structure graph with ICOBI, ICOHP values for each edge.

Is this possible/reasonable?

Thanks

Hi @ThomasWarford , thank you for your interest in using Lobsterpy and reaching out to us. There has been some work by Prof. Dronskowski in using Lobster Data to build material maps (using indicators for metallicity, covalency and ionicity). See Fig 46 in here: https://doi.org/10.1016/B978-0-12-823144-9.00120-5.

[ThomasWarford]

Thanks, I think I might have to experiment a bit to see if individual bonds can be classified as metallic and covalent bonds using the LOBSTER.