pyxtal.optimize.benchmark module

class pyxtal.optimize.benchmark.benchmark(struc, smiles, clean=True, work_dir='tmp', **kwargs)[source]

Bases: object

Automated benchmark for experimental crystals with

  • VASP

  • DFTB

  • ANI

  • GULP

  • CHARMM

ani(show=True, logfile='ase-ani.log')[source]

Torch ANI calculation

calc(calculator, show=True)[source]

execute calculation

charmm(show=True, steps=None)[source]

CHARMM-GAFF

charmm_md()[source]
dftb(disp, show=True, logfile='ase.log')[source]

DFTB calculation

gulp(show=True, step=None, stepmx=None)[source]

GULP-GAFF

summary(calc=None)[source]
vasp(show=True)[source]

VASP calculation