choice of pair_style in LAMMPS #129
rvillarparajo
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Look at https://github.com/advancesoftcorp/lammps/blob/based-on-lammps_2Jun2022/potentials/CHGNET/chgnet_driver.py |
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DFT-D3 adds the vdw correction that is missing in DFT, thanks for @chtchelkatchev 's answer |
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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
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