Fitting to DFT energy surface

Hi all,

I’m interested in fitting to a DFT energy surface to obtain interatomic potentials. Does anyone know of a software which automatically generates the displaced configurations I need to give to a DFT engine?

Kind regards,

Connor Wilson

Hi Connor,
I’m afraid that I don’t know of anything that will do this. However it’s easy to write a script (or bit of code) to generate a set of inputs with a given pattern of displacements. The main thing is the science - deciding on how the displacements are to be chosen to suit the kind of fit you want to achieve (e.g. equilibrium structures only, or the whole PES including bond breaking).

Hi Dr. Gale,

Thank you for your help!

Best regards,

Connor Wilson