Examples¶
The following forcefield optimization examples showcase the features of EZFF
sw-serial¶
Optimization of a Stillinger-Weber forcefield for the 2H-MoSe2 monolayer system against 3 objectives – Lattice constant (a), Elastic modulus (\(C_{11}\)) and Phonon dispersion
Features demonstrated in this example
- Reading-in phonon dispersion from GULP and VASP data files
- Calculating error between phonon dispersions
- Calculating error between computed and ground-truth phonon dispersions
- Reading-in elastic modulus tensor from GULP run
sw-parallel¶
Parallel optimization of a Stillinger-Weber forcefield for the 1T’ monolayer system against 6 objectives – Two lattice constants (a and b), One elastic modulus (\(C_{11}\)) and Three phonon dispersion curves (one each for compressed, relaxed and expanded crystals)
Features demonstrated in this example
- All features from sw-serial
- Spawning and using MPI pools for optimization
- Non-uniform weighting schemes for calculating phonon dispersion errors
rxff-serial¶
Optimization of ReaxFF forcefield for a thio-ketone monomer against 2 objectives – Dissociation energy of the C-S bond and C-S vibrational frequency
Features demonstrated in this example
- Using QChem interface to read-in QM energies
- Using GULP interface to perform single-point calculations and read-in energy
- Using utils.reaxff to construct GULP-compatible reaxff library files
rxff-parallel¶
Parallel optimization of ReaxFF forcefield for a thio-ketone monomer against 2 objectives – Dissociation energy of the C-S bond and C-S vibrational frequency
Features demonstrated in this example
- All features from rxff-serial
- Using utils.reaxff methods for generating forcefields templates and variable range files