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params.yaml
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AL2_0_ASEGeoOpt:
data_id: -1
dump_rate: 1000
init_kwargs: {}
optimizer: BFGS
repeat:
- 1
- 1
- 1
run_kwargs:
fmax: 0.5
AL2_0_ASEGeoOpt_1:
data_id: -1
dump_rate: 1000
init_kwargs: {}
optimizer: BFGS
repeat:
- 1
- 1
- 1
run_kwargs:
fmax: 1.0
AL2_0_ASEMD:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 100
steps: 1000000
use_momenta: false
AL2_0_ASEMD+checker_list+0:
larger_only: true
max_std: null
max_value: 2.0
minimum_window_size: 1
value: energy_uncertainty
window_size: 500
AL2_0_ASEMD+modifier+0:
end_temperature: 450
interval: 1
num_oscillations: 10
start_temperature: 270
temperature_amplitude: 150
AL2_0_ASEMD+modifier+1:
cell_amplitude: 1
end_cell: null
interval: 1
num_oscillations: 3
AL2_0_ASEMD+thermostat:
friction: 0.01
temperature: 298.15
time_step: 0.5
AL2_0_ConfigurationSelection:
key: energy_uncertainty
min_distance: 20
n_configurations: 20
reference: energy
threshold: null
AL2_0_ConfigurationSelection_1:
n_configurations: 5
seed: 1234
AL2_0_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
AL2_0_MLModel_1:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
AL2_1_ASEGeoOpt:
data_id: -1
dump_rate: 1000
init_kwargs: {}
optimizer: BFGS
repeat:
- 1
- 1
- 1
run_kwargs:
fmax: 0.5
AL2_1_ASEGeoOpt_1:
data_id: -1
dump_rate: 1000
init_kwargs: {}
optimizer: BFGS
repeat:
- 1
- 1
- 1
run_kwargs:
fmax: 1.0
AL2_1_ASEMD:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 100
steps: 1000000
use_momenta: false
AL2_1_ASEMD+checker_list+0:
larger_only: true
max_std: null
max_value: 2.0
minimum_window_size: 1
value: energy_uncertainty
window_size: 500
AL2_1_ASEMD+modifier+0:
end_temperature: 450
interval: 1
num_oscillations: 10
start_temperature: 270
temperature_amplitude: 150
AL2_1_ASEMD+modifier+1:
cell_amplitude: 1
end_cell: null
interval: 1
num_oscillations: 3
AL2_1_ASEMD+thermostat:
friction: 0.01
temperature: 298.15
time_step: 0.5
AL2_1_ConfigurationSelection:
key: energy_uncertainty
min_distance: 20
n_configurations: 20
reference: energy
threshold: null
AL2_1_ConfigurationSelection_1:
n_configurations: 5
seed: 1234
AL2_1_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
AL2_1_MLModel_1:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
AL2_2_ASEGeoOpt:
data_id: -5
dump_rate: 1000
init_kwargs: {}
optimizer: BFGS
repeat:
- 1
- 1
- 1
run_kwargs:
fmax: 1.0
AL2_2_ASEGeoOpt+checker_list+0:
larger_only: true
max_std: null
max_value: 2.0
minimum_window_size: 1
value: energy_uncertainty
window_size: 500
AL2_2_ASEGeoOpt_1:
data_id: -1
dump_rate: 1000
init_kwargs: {}
optimizer: BFGS
repeat:
- 1
- 1
- 1
run_kwargs:
fmax: 2.0
AL2_2_ASEMD:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 40
steps: 1000000
use_momenta: false
AL2_2_ASEMD+checker_list+0:
larger_only: true
max_std: null
max_value: 2.0
minimum_window_size: 1
value: energy_uncertainty
window_size: 500
AL2_2_ASEMD+modifier+0:
end_temperature: 450
interval: 1
num_oscillations: 10
start_temperature: 270
temperature_amplitude: 150
AL2_2_ASEMD+modifier+1:
cell_amplitude: 1
end_cell: 16.511
interval: 1
num_oscillations: 3
AL2_2_ASEMD+thermostat:
friction: 0.01
temperature: 298.15
time_step: 0.5
AL2_2_ConfigurationSelection:
indices:
_type: slice
value:
start: 10
step: null
stop: -1
AL2_2_ConfigurationSelection_1:
indices:
_type: slice
value:
start: 4
step: null
stop: -1
AL2_2_ConfigurationSelection_2:
indices:
_type: slice
value:
start: 0
step: null
stop: -1
AL2_2_ConfigurationSelection_3:
key: energy_uncertainty
min_distance: 20
n_configurations: 20
reference: energy
threshold: null
AL2_2_ConfigurationSelection_4:
n_configurations: 5
seed: 1234
AL2_2_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
AL2_2_MLModel_1:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
AL2_3_ASEGeoOpt:
data_id: -5
dump_rate: 1000
init_kwargs: {}
optimizer: BFGS
repeat:
- 1
- 1
- 1
run_kwargs:
fmax: 1.0
AL2_3_ASEGeoOpt+checker_list+0:
larger_only: true
max_std: null
max_value: 2.0
minimum_window_size: 1
value: energy_uncertainty
window_size: 500
AL2_3_ASEGeoOpt_1:
data_id: -1
dump_rate: 1000
init_kwargs: {}
optimizer: BFGS
repeat:
- 1
- 1
- 1
run_kwargs:
fmax: 2.0
AL2_3_ASEMD:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 40
steps: 1000000
use_momenta: false
AL2_3_ASEMD+checker_list+0:
larger_only: true
max_std: null
max_value: 2.0
minimum_window_size: 1
value: energy_uncertainty
window_size: 500
AL2_3_ASEMD+modifier+0:
end_temperature: 450
interval: 1
num_oscillations: 10
start_temperature: 270
temperature_amplitude: 150
AL2_3_ASEMD+modifier+1:
cell_amplitude: 1
end_cell: 16.511
interval: 1
num_oscillations: 3
AL2_3_ASEMD+thermostat:
friction: 0.01
temperature: 298.15
time_step: 0.5
AL2_3_ConfigurationSelection:
indices:
_type: slice
value:
start: 0
step: null
stop: -1
AL2_3_ConfigurationSelection_1:
key: energy_uncertainty
min_distance: 20
n_configurations: 20
reference: energy
threshold: null
AL2_3_ConfigurationSelection_2:
n_configurations: 5
seed: 1234
AL2_3_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
AL2_3_MLModel_1:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
AL2_4_ASEGeoOpt:
data_id: -5
dump_rate: 1000
init_kwargs: {}
optimizer: BFGS
repeat:
- 1
- 1
- 1
run_kwargs:
fmax: 1.0
AL2_4_ASEGeoOpt+checker_list+0:
larger_only: true
max_std: null
max_value: 2.0
minimum_window_size: 1
value: energy_uncertainty
window_size: 500
AL2_4_ASEGeoOpt_1:
data_id: -1
dump_rate: 1000
init_kwargs: {}
optimizer: BFGS
repeat:
- 1
- 1
- 1
run_kwargs:
fmax: 2.0
AL2_4_ASEMD:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 40
steps: 1000000
use_momenta: false
AL2_4_ASEMD+checker_list+0:
larger_only: true
max_std: null
max_value: 2.0
minimum_window_size: 1
value: energy_uncertainty
window_size: 500
AL2_4_ASEMD+modifier+0:
end_temperature: 450
interval: 1
num_oscillations: 10
start_temperature: 270
temperature_amplitude: 150
AL2_4_ASEMD+modifier+1:
cell_amplitude: 1
end_cell: 16.511
interval: 1
num_oscillations: 3
AL2_4_ASEMD+thermostat:
friction: 0.01
temperature: 298.15
time_step: 0.5
AL2_4_ConfigurationSelection:
indices:
_type: slice
value:
start: 0
step: null
stop: -1
AL2_4_ConfigurationSelection_1:
key: energy_uncertainty
min_distance: 20
n_configurations: 20
reference: energy
threshold: null
AL2_4_ConfigurationSelection_2:
n_configurations: 5
seed: 1234
AL2_4_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
AL2_4_MLModel_1:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
AL2_5_ASEGeoOpt:
data_id: -5
dump_rate: 1000
init_kwargs: {}
optimizer: BFGS
repeat:
- 1
- 1
- 1
run_kwargs:
fmax: 1.0
AL2_5_ASEGeoOpt+checker_list+0:
larger_only: true
max_std: null
max_value: 2.0
minimum_window_size: 1
value: energy_uncertainty
window_size: 500
AL2_5_ASEGeoOpt_1:
data_id: -1
dump_rate: 1000
init_kwargs: {}
optimizer: BFGS
repeat:
- 1
- 1
- 1
run_kwargs:
fmax: 2.0
AL2_5_ASEMD:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 40
steps: 1000000
use_momenta: false
AL2_5_ASEMD+checker_list+0:
larger_only: true
max_std: null
max_value: 2.0
minimum_window_size: 1
value: energy_uncertainty
window_size: 500
AL2_5_ASEMD+modifier+0:
end_temperature: 450
interval: 1
num_oscillations: 10
start_temperature: 270
temperature_amplitude: 150
AL2_5_ASEMD+modifier+1:
cell_amplitude: 1
end_cell: 16.511
interval: 1
num_oscillations: 3
AL2_5_ASEMD+thermostat:
friction: 0.01
temperature: 298.15
time_step: 0.5
AL2_5_ConfigurationSelection:
indices:
_type: slice
value:
start: 0
step: null
stop: -1
AL2_5_ConfigurationSelection_1:
key: energy_uncertainty
min_distance: 20
n_configurations: 20
reference: energy
threshold: null
AL2_5_ConfigurationSelection_2:
n_configurations: 5
seed: 1234
AL2_5_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
AL2_5_MLModel_1:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
AL_0_ASEMD:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 1
steps: 50000
use_momenta: false
AL_0_ASEMD+checker_list+0:
larger_only: true
max_std: null
max_value: 2.0
minimum_window_size: 1
value: energy_uncertainty
window_size: 500
AL_0_ASEMD+thermostat:
friction: 0.01
temperature: 298.15
time_step: 0.5
AL_0_ConfigurationSelection:
key: energy_uncertainty
min_distance: 10
n_configurations: 10
reference: energy
threshold: null
AL_0_ConfigurationSelection_1:
n_configurations: 5
seed: 1234
AL_0_EnergyUncertaintyHistogram:
bins: null
x_lim: null
y_lim: null
AL_0_ForcesUncertaintyHistogram:
bins: null
x_lim: null
y_lim: null
AL_0_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
AL_0_MLModel_1:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
AL_1_ASEMD:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 1
steps: 50000
use_momenta: false
AL_1_ASEMD+checker_list+0:
larger_only: true
max_std: null
max_value: 2.0
minimum_window_size: 1
value: energy_uncertainty
window_size: 500
AL_1_ASEMD+thermostat:
friction: 0.01
temperature: 298.15
time_step: 0.5
AL_1_ConfigurationSelection:
key: energy_uncertainty
min_distance: 10
n_configurations: 10
reference: energy
threshold: null
AL_1_ConfigurationSelection_1:
n_configurations: 5
seed: 1234
AL_1_EnergyUncertaintyHistogram:
bins: null
x_lim: null
y_lim: null
AL_1_ForcesUncertaintyHistogram:
bins: null
x_lim: null
y_lim: null
AL_1_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
AL_1_MLModel_1:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
AL_2_ASEMD:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 1
steps: 50000
use_momenta: false
AL_2_ASEMD+checker_list+0:
larger_only: true
max_std: null
max_value: 2.0
minimum_window_size: 1
value: energy_uncertainty
window_size: 500
AL_2_ASEMD+thermostat:
friction: 0.01
temperature: 298.15
time_step: 0.5
AL_2_ConfigurationSelection:
key: energy_uncertainty
min_distance: 10
n_configurations: 10
reference: energy
threshold: null
AL_2_ConfigurationSelection_1:
n_configurations: 5
seed: 1234
AL_2_EnergyUncertaintyHistogram:
bins: null
x_lim: null
y_lim: null
AL_2_ForcesUncertaintyHistogram:
bins: null
x_lim: null
y_lim: null
AL_2_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
AL_2_MLModel_1:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
AL_3_ASEMD:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 1
steps: 50000
use_momenta: false
AL_3_ASEMD+checker_list+0:
larger_only: true
max_std: null
max_value: 2.0
minimum_window_size: 1
value: energy_uncertainty
window_size: 500
AL_3_ASEMD+thermostat:
friction: 0.01
temperature: 298.15
time_step: 0.5
AL_3_ConfigurationSelection:
key: energy_uncertainty
min_distance: 10
n_configurations: 10
reference: energy
threshold: null
AL_3_ConfigurationSelection_1:
n_configurations: 5
seed: 1234
AL_3_EnergyUncertaintyHistogram:
bins: null
x_lim: null
y_lim: null
AL_3_ForcesUncertaintyHistogram:
bins: null
x_lim: null
y_lim: null
AL_3_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
AL_3_MLModel_1:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
AL_4_ASEMD:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 1
steps: 50000
use_momenta: false
AL_4_ASEMD+checker_list+0:
larger_only: true
max_std: null
max_value: 2.0
minimum_window_size: 1
value: energy_uncertainty
window_size: 500
AL_4_ASEMD+thermostat:
friction: 0.01
temperature: 298.15
time_step: 0.5
AL_4_ConfigurationSelection:
key: energy_uncertainty
min_distance: 10
n_configurations: 10
reference: energy
threshold: null
AL_4_ConfigurationSelection_1:
n_configurations: 5
seed: 1234
AL_4_EnergyUncertaintyHistogram:
bins: null
x_lim: null
y_lim: null
AL_4_ForcesUncertaintyHistogram:
bins: null
x_lim: null
y_lim: null
AL_4_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
AL_4_MLModel_1:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
AL_5_ASEMD:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 1
steps: 50000
use_momenta: false
AL_5_ASEMD+checker_list+0:
larger_only: true
max_std: null
max_value: 2.0
minimum_window_size: 1
value: energy_uncertainty
window_size: 500
AL_5_ASEMD+thermostat:
friction: 0.01
temperature: 298.15
time_step: 0.5
AL_5_ConfigurationSelection:
key: energy_uncertainty
min_distance: 10
n_configurations: 10
reference: energy
threshold: null
AL_5_ConfigurationSelection_1:
n_configurations: 5
seed: 1234
AL_5_EnergyUncertaintyHistogram:
bins: null
x_lim: null
y_lim: null
AL_5_ForcesUncertaintyHistogram:
bins: null
x_lim: null
y_lim: null
AL_5_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
AL_5_MLModel_1:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
ASEGeoOpt:
data_id: 0
dump_rate: 1000
init_kwargs: {}
optimizer: BFGS
repeat:
- 1
- 1
- 1
run_kwargs:
fmax: 0.5
ConfigurationSelection:
n_configurations: 20
seed: 1234
Packmol:
box: null
count:
- 38
data_ids: null
density: 1095.2
tolerance: 2.0
SmilesToAtoms:
cell: null
optimizer: UFF
seed: 1234
smiles: CS(=O)C
bootstrap_0_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
bootstrap_0_MLModel_1:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
bootstrap_0_RotateMolecules:
data_id: -1
include_original: false
maximum: 0.17452777777777778
n_configurations: 10
seed: 1
bootstrap_0_RotateMolecules_test:
data_id: -1
include_original: false
maximum: 0.17452777777777778
n_configurations: 5
seed: 2
bootstrap_0_TranslateMolecules:
data_id: -1
include_original: false
maximum: 0.2
n_configurations: 10
seed: 1
bootstrap_0_TranslateMolecules_test:
data_id: -1
include_original: false
maximum: 0.2
n_configurations: 5
seed: 2
bootstrap_1_ASEMD:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 100
steps: 10000
use_momenta: false
bootstrap_1_ASEMD+checker_list+0:
larger_only: true
max_std: null
max_value: 2.0
minimum_window_size: 1
value: energy_uncertainty
window_size: 500
bootstrap_1_ASEMD+modifier+0:
end_temperature: 450
interval: 1
num_oscillations: 10
start_temperature: 270
temperature_amplitude: 150
bootstrap_1_ASEMD+modifier+1:
cell_amplitude: 1
end_cell: null
interval: 1
num_oscillations: 3
bootstrap_1_ASEMD+thermostat:
friction: 0.01
temperature: 298.15
time_step: 0.5
bootstrap_1_ConfigurationSelection:
key: energy_uncertainty
min_distance: 10
n_configurations: 20
reference: energy
threshold: null
bootstrap_1_ConfigurationSelection_1:
n_configurations: 80
seed: 1234
bootstrap_1_ConfigurationSelection_2:
n_configurations: 20
seed: 1234
evaluation_BoxScale:
data_id: -1
num: 50
start: 0.9
stop: 1.7
evaluation_BoxScale+mapping:
frozen: false
evaluation_BoxScale_1:
data_id: -1
num: 50
start: 0.9
stop: 1.7
evaluation_BoxScale_1+mapping:
frozen: false
evaluation_BoxScale_10:
data_id: -1
num: 50
start: 0.9
stop: 1.7
evaluation_BoxScale_10+mapping:
frozen: false
evaluation_BoxScale_11:
data_id: -1
num: 50
start: 0.9
stop: 1.7
evaluation_BoxScale_11+mapping:
frozen: false
evaluation_BoxScale_12:
data_id: -1
num: 50
start: 0.9
stop: 1.7
evaluation_BoxScale_12+mapping:
frozen: false
evaluation_BoxScale_2:
data_id: -1
num: 50
start: 0.9
stop: 1.7
evaluation_BoxScale_2+mapping:
frozen: false
evaluation_BoxScale_3:
data_id: -1
num: 50
start: 0.9
stop: 1.7
evaluation_BoxScale_3+mapping:
frozen: false
evaluation_BoxScale_4:
data_id: -1
num: 50
start: 0.9
stop: 1.7
evaluation_BoxScale_4+mapping:
frozen: false
evaluation_BoxScale_5:
data_id: -1
num: 50
start: 0.9
stop: 1.7
evaluation_BoxScale_5+mapping:
frozen: false
evaluation_BoxScale_6:
data_id: -1
num: 50
start: 0.9
stop: 1.7
evaluation_BoxScale_6+mapping:
frozen: false
evaluation_BoxScale_7:
data_id: -1
num: 50
start: 0.9
stop: 1.7
evaluation_BoxScale_7+mapping:
frozen: false
evaluation_BoxScale_8:
data_id: -1
num: 50
start: 0.9
stop: 1.7
evaluation_BoxScale_8+mapping:
frozen: false
evaluation_BoxScale_9:
data_id: -1
num: 50