choice of pair_style in LAMMPS

CederGroupHub / chgnet

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

https://doi.org/10.1038/s42256-023-00716-3

Other

232 stars 62 forks source link

choice of pair_style in LAMMPS #123

Closed rvillarparajo closed 7 months ago

rvillarparajo commented 7 months ago

Hi!

It might be too much of a basic question, but I am trying to run MDs with CHGnet in LAMMPS but I am unable to find clarificatino on what chgnet/d3 does differently than chgnet. Could you help me with that?

Many thanks

chtchelkatchev commented 7 months ago

Look at https://github.com/advancesoftcorp/lammps/blob/based-on-lammps_2Jun2022/potentials/CHGNET/chgnet_driver.py It seems that chgnet/d3 adds DFT-d3 corrections to the interatom potential. See also https://github.com/dftd3

BowenD-UCB commented 7 months ago

DFT-D3 adds the vdw correction that is missing in DFT, thanks for @chtchelkatchev 's answer