mace_phonopy

code to generate 2nd order interatomic force constants from phonopy using mace ML potentials

Usage

you can test the code by running the following:

python mace_phonopy_run.py \ --atoms_path='POSCAR' \ --supercell-dims=222 \ --disp=0.02 \ --num_rand_disp=None \ --output_disp=True \ --pretrained_model=True \ --dtype=float64 \ --device=cpu \ --model_path=None \ --stability_criteria=-.1 \ --output_ph_band=True

the code will generate these files:
1-FORCE_CONSTANTS: 2nd order IFCs in phonopy format
2-stability: it shows the words "stable" or "unstable" based on the "stability_criteria" argument
3- band.conf: file that can be used later by phonopy to plot the phonon dispersion
4- orig_band.conf: file that has the q-points or phonon wavevectors that were used to get the frequencies to output the stability file
5- SPOSCAR_###: supercell of the input structure where # represents the supercell dimension

Note: you have to put both files "mace_phonopy_class.py" and "mace_phonopy_run.py" in the same path since "mace_phonopy_run.py" inherits classes from "mace_phonopy_class.py". The code will output the above files in the same path where you put "mace_phonopy_class.py" and "mace_phonopy_run.py".

Args Explanation

--atoms_path: structure path ('./POSCAR' by default)
--supercell-dims: supercell dimensions (222 by default)
--disp: atomic displacement amplitude in Angstroms (0.01 by default)
--num_rand_disp: # of random displacements. you might have to install alm to produce 2nd order IFCs (None by default)
--output_disp: whether to output the displacements in POSCAR format or not (True by default)
--pretrained_model: whether to use the pretrained chgnet model (True by default)
--dtype: you can either select 'float64' or 'float32' ('float64' by default)
--device: you can either select 'cpu', 'cuda', or 'mps' ('cpu' by default)
--model_path: new chgnet model path if the pretrained model is not used (None by default)
--stability_criteria: frequency stability threshold. If one frequency is less than that value, "unstable" is written on stability file (-0.1 by default)
--output_ph_band: output phonon dispersion plot in file phonopy_bands_dos.png(True by default)\

Required Packages

the code is tested on the following packages and versions: torch=2.0.1 ase=3.23.0 e3nn=0.4.4 mace-torch=0.3.6 phonopy=2.20.0
The code can probably work with different versions of the above packages

Credit

• Please consider reading my published work in Google Scholar using this link thank you :)
• also please let me know if more features are needed to be added and/or improved