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params.yaml
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ASEGeoOpt:
data_id: 0
init_kwargs: {}
optimizer: BFGS
repeat:
- 1
- 1
- 1
run_kwargs:
fmax: 0.1
ASEMD:
data_id: -1
dump_rate: 1
init_temperature: null
init_velocity: null
repeat:
- 1
- 1
- 1
sampling_rate: 1
steps: 5000
ASEMD_1:
data_id: -1
dump_rate: 1
init_temperature: null
init_velocity: null
repeat:
- 1
- 1
- 1
sampling_rate: 1
steps: 100
ASEMD_1_thermostat:
friction: 0.01
temperature: 300
time_step: 0.5
ASEMD_thermostat:
friction: 0.01
temperature: 300
time_step: 0.5
ConfigurationSelection:
n_configurations: 250
seed: 1234
ConfigurationSelection_1:
n_configurations: 20
seed: 1234
MLModel:
distance_nb:
_type: distanceNb_dataclass
value:
add_species: true
covariance_type: ard_se
cutoff: 6.0
delta: 0.1
n_sparse: 50
order: 2
sparse_method: CUR_POINTS
theta_uniform: 1.0
gap:
_type: GapParameter_dataclass
value:
default_sigma: '{0.0001 0.01 0.01 0.01}'
e0_method: average
sparse_jitter: 1.0e-10
soap:
_type: soap_dataclass
value:
add_species: true
covariance_type: dot_product
cutoff: 3
cutoff_transition_width: 0.5
delta: 1.0
l_max: 5
n_max: 5
n_sparse: 50
sigma: 0.5
sparse_method: CUR_POINTS
zeta: 4.0
use_energy: true
use_forces: true
use_stresses: false
Packmol:
box: null
count:
- 10
density: 997
tolerance: 2.0
SmilesToAtoms:
cell: null
optimizer: UFF
seed: 1234
smiles: O