app

AGAT model applications

class AgatCalculator(Calculator)

Deploy AGAT model on ase.calculators, which can relax and find the ground state energy of a structure.

Note

Go to https://wiki.fysik.dtu.dk/ase/development/calculators.html#adding-new-calculators for more information about ase.calculators

implemented_properties
['energy', 'forces']
default_parameters
{}
__init__(self, model_save_dir, graph_build_scheme_dir, device='cuda', **kwargs)
Parameters:

  • model_save_dir (str) – Directory storing the well-trained model.

  • graph_build_scheme_dir (str) – Direcotry storing the graph_build_scheme.json file.

  • device (str, optional) – model device, defaults to ‘cuda’

  • **kwargs –

    other input arguments

Returns:

Calculated properties.

Return type:

dict

Example:

model_save_dir = 'agat_model'
graph_build_scheme_dir = 'dataset'
atoms = read('CONTCAR')
calculator=AgatCalculator(model_save_dir,
                          graph_build_scheme_dir)
atoms = Atoms(atoms, calculator=calculator)
dyn = BFGS(atoms, trajectory='test.traj')
dyn.run(fmax=0.005)

traj = read('test.traj', index=':')
write("XDATCAR.gat", traj)
load_graph_build_scheme(self, path)

Load graph building scheme.

Note

This file is normally saved to the disk when you build your dataset, under the same directory containing all_graphs.bin.

Parameters:

path (str) – Directory for storing graph_build_scheme.json file.

Returns:

A dict denotes how to build the graph.

Return type:

dict

calculate(self, atoms=None, properties=None, system_changes=['positions', 'numbers', 'cell', 'pbc'])
Parameters:

  • atoms (ase.atoms, optional) – ase.atoms object, defaults to None

  • properties (none, optional) – calculated properties, defaults to None

  • system_changes (TYPE, optional) – DESCRIPTION, defaults to [‘positions’, ‘numbers’, ‘cell’, ‘pbc’]

Returns:

calculated results

Return type:

dict