I work in high pressure, recently I try to use MACE optimize diamond structure under 10GPa, but I can not find the parameter of pressure (similar with using PSTRESS=100 in VASP). Could anyone know the parameters?
Thanks.
To perform volume optimisation in ASE we need to wrap the Atoms with an appropriate filter, then apply an optimizer to the filter. The filter tweaks the degrees of freedom offered to the optimizer, in this case presenting the lattice vectors as extra “positions” to modify. I suggest you try the FrechetCellFilter which is generally the best.
https://wiki.fysik.dtu.dk/ase/ase/filters.html#the-frechetcellfilter-class