Examples

Calculating the radial distribution function

Calculating the radial distribution function

Fitting GAP

Fitting GAP

Simulation of Argon

Simulation of Argon

Calculating the 2 body potential of Argon using ASE and CP2K

Calculating the 2 body potential of Argon using ASE and CP2K

Using GAP on validation data

Using GAP on validation data

Preprocessing DFT Data

Preprocessing DFT Data