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params.yaml
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ML0_ConfigurationSelection:
base_feature_map:
layer_name: dense_2
name: ll_grad
n_configurations: 400
selection_method: max_dist
ML0_EnergyHistogram:
bins: 100
x_lim: null
y_lim: null
ML0_ForcesHistogram:
bins: null
x_lim: null
y_lim: null
ML0_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
ML10_ASEGeoOpt:
data_id: -1
dump_rate: 1000
init_kwargs: {}
optimizer: FIRE
repeat:
- 1
- 1
- 1
run_kwargs:
fmax: 0.5
ML10_ASEMD:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 10
seed: 42
steps: 50000
use_momenta: false
wrap: false
ML10_ASEMD+checker_list+0:
larger_only: true
max_std: null
max_value: 0.5
minimum_window_size: 1
value: forces_uncertainty
window_size: 500
ML10_ASEMD+modifier+0:
cell_amplitude: 1
end_cell: 14.58
interval: 1
num_oscillations: 3
num_ramp_oscillations: 0.5
ML10_ASEMD+thermostat:
friction: 0.01
temperature: 298.15
time_step: 0.5
ML10_ConfigurationSelection:
base_feature_map:
layer_name: dense_2
name: ll_grad
n_configurations: 50
selection_method: max_dist
ML10_EnergyHistogram:
bins: 100
x_lim: null
y_lim: null
ML10_ForcesHistogram:
bins: null
x_lim: null
y_lim: null
ML10_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
ML11_MultiPack_EnergyHistogram:
bins: 100
x_lim: null
y_lim: null
ML11_MultiPack_ForcesHistogram:
bins: null
x_lim: null
y_lim: null
ML11_MultiPack_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
ML11_MultiPack_MultiPackmol:
box: null
count:
- 1
- 1
density: 1210
n_configurations: 200
pbc: false
seed: 42
tolerance: 2.0
ML11_MultiPack_MultiPackmol_1:
box: null
count:
- 10
density: 900
n_configurations: 20
pbc: true
seed: 42
tolerance: 2.0
ML11_MultiPack_SmilesToConformers:
cell: 100
maxAttempts: 1000
numConfs: 200
seed: 42
smiles: CCCCN1C=C[N+](=C1)C
ML11_MultiPack_SmilesToConformers_1:
cell: 100
maxAttempts: 1000
numConfs: 200
seed: 42
smiles: '[B-](F)(F)(F)F'
ML12_ASEGeoOpt:
data_id: -1
dump_rate: 1000
init_kwargs: {}
optimizer: FIRE
repeat:
- 1
- 1
- 1
run_kwargs:
fmax: 0.5
ML12_ASEMD:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 10
seed: 42
steps: 50000
use_momenta: false
wrap: false
ML12_ASEMD+checker_list+0:
larger_only: true
max_std: null
max_value: 0.5
minimum_window_size: 1
value: forces_uncertainty
window_size: 500
ML12_ASEMD+modifier+0:
cell_amplitude: 1
end_cell: 14.58
interval: 1
num_oscillations: 3
num_ramp_oscillations: 0.5
ML12_ASEMD+modifier+1:
end_temperature: 500
interval: 1
num_oscillations: 10
start_temperature: 230
temperature_amplitude: 150
ML12_ASEMD+thermostat:
friction: 0.01
temperature: 298.15
time_step: 0.5
ML12_ConfigurationSelection:
base_feature_map:
layer_name: dense_2
name: ll_grad
n_configurations: 50
selection_method: max_dist
ML12_EnergyHistogram:
bins: 100
x_lim: null
y_lim: null
ML12_ForcesHistogram:
bins: null
x_lim: null
y_lim: null
ML12_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
ML13_ASEMD:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 10
seed: 42
steps: 100000
use_momenta: false
wrap: false
ML13_ASEMD+checker_list+0:
larger_only: true
max_std: null
max_value: 0.5
minimum_window_size: 1
value: forces_uncertainty
window_size: 500
ML13_ASEMD+thermostat:
pfactor: 54.273
pressure: 6.324e-07
temperature: 300
tetragonal_strain: true
time_step: 1.0
ttime: 2.4557
ML13_ConfigurationSelection:
base_feature_map:
layer_name: dense_2
name: ll_grad
n_configurations: 50
selection_method: max_dist
ML13_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
ML14_ASEMD:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 10
seed: 42
steps: 100000
use_momenta: false
wrap: false
ML14_ASEMD+checker_list+0:
larger_only: true
max_std: null
max_value: 0.5
minimum_window_size: 1
value: forces_uncertainty
window_size: 500
ML14_ASEMD+modifier+0:
end_temperature: 500
interval: 1
num_oscillations: 10
start_temperature: 300
temperature_amplitude: 150
ML14_ASEMD+thermostat:
pfactor: 54.273
pressure: 6.324e-07
temperature: 300
tetragonal_strain: true
time_step: 1.0
ttime: 2.4557
ML14_ConfigurationSelection:
base_feature_map:
layer_name: dense_2
name: ll_grad
n_configurations: 50
selection_method: max_dist
ML14_EnergyHistogram:
bins: 100
x_lim: null
y_lim: null
ML14_ForcesHistogram:
bins: null
x_lim: null
y_lim: null
ML14_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
ML15_ASEMD:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 100
seed: 42
steps: 1000000
use_momenta: false
wrap: false
ML15_ASEMD+checker_list+0:
larger_only: true
max_std: null
max_value: 0.5
minimum_window_size: 1
value: forces_uncertainty
window_size: 500
ML15_ASEMD+modifier+0:
end_temperature: 300
interval: 1
num_oscillations: 10
start_temperature: 200
temperature_amplitude: 100
ML15_ASEMD+thermostat:
pfactor: 54.273
pressure: 6.324e-07
temperature: 300
tetragonal_strain: true
time_step: 1.0
ttime: 2.4557
ML15_ConfigurationSelection:
base_feature_map:
layer_name: dense_2
name: ll_grad
n_configurations: 100
selection_method: max_dist
ML15_EnergyHistogram:
bins: 100
x_lim: null
y_lim: null
ML15_ForcesHistogram:
bins: null
x_lim: null
y_lim: null
ML15_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
ML16_ASEGeoOpt:
data_id: -1
dump_rate: 1000
init_kwargs: {}
optimizer: FIRE
repeat:
- 1
- 1
- 1
run_kwargs:
fmax: 0.5
ML16_ASEMD:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 100
seed: 42
steps: 1000000
use_momenta: false
wrap: false
ML16_ASEMD+thermostat:
pfactor: 54.273
pressure: 6.324e-07
temperature: 300
tetragonal_strain: true
time_step: 1.0
ttime: 2.4557
ML16_ConfigurationSelection:
base_feature_map:
layer_name: dense_2
name: ll_grad
n_configurations: 5
selection_method: max_dist
ML16_ConfigurationSelection_1:
n_configurations: 100
seed: 1234
ML16_ConfigurationSelection_2:
n_configurations: 100
seed: 1234
ML16_EnergyHistogram:
bins: 100
x_lim: null
y_lim: null
ML16_ForcesHistogram:
bins: null
x_lim: null
y_lim: null
ML16_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
ML17_datasets_TorchD3:
abc: false
cnthr: 7.93766
cutoff: 7.93766
damping: bj
dtype: float32
skin: 0.0
xc: b97-3c
ML17_datasets_TorchD3_1:
abc: false
cnthr: 7.93766
cutoff: 7.93766
damping: bj
dtype: float32
skin: 0.0
xc: b97-3c
ML17_datasets_TorchD3_2:
abc: false
cnthr: 20.0
cutoff: 20.0
damping: bj
dtype: float32
skin: 0.0
xc: b97-3c
ML17_datasets_TorchD3_3:
abc: false
cnthr: 20.0
cutoff: 20.0
damping: bj
dtype: float32
skin: 0.0
xc: b97-3c
ML17_eval_EnergyHistogram:
bins: 100
x_lim: null
y_lim: null
ML17_eval_EnergyHistogram_1:
bins: 100
x_lim: null
y_lim: null
ML17_eval_EnergyHistogram_2:
bins: 100
x_lim: null
y_lim: null
ML17_eval_ForcesHistogram:
bins: null
x_lim: null
y_lim: null
ML17_eval_ForcesHistogram_1:
bins: null
x_lim: null
y_lim: null
ML17_eval_ForcesHistogram_2:
bins: null
x_lim: null
y_lim: null
ML17_sampling_ASEGeoOpt:
data_id: -1
dump_rate: 1000
init_kwargs: {}
optimizer: FIRE
repeat:
- 1
- 1
- 1
run_kwargs:
fmax: 0.5
ML17_sampling_ASEMD:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 100
seed: 42
steps: 1000000
use_momenta: false
wrap: false
ML17_sampling_ASEMD+modifier+0:
end_temperature: 500
interval: 1
num_oscillations: 5
start_temperature: 230
temperature_amplitude: 100
ML17_sampling_ASEMD+thermostat:
friction: 0.01
temperature: 298.15
time_step: 0.5
ML17_sampling_ASEMD_1:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 100
seed: 42
steps: 1000000
use_momenta: false
wrap: false
ML17_sampling_ASEMD_1+thermostat:
pfactor: 54.273
pressure: 6.324e-07
temperature: 298
tetragonal_strain: true
time_step: 0.5
ttime: 2.4557
ML17_sampling_ConfigurationSelection:
base_feature_map:
layer_name: dense_2
name: ll_grad
n_configurations: 4
selection_method: max_dist
ML17_sampling_ConfigurationSelection_1:
n_configurations: 40
seed: 1234
ML17_sampling_ConfigurationSelection_2:
n_configurations: 80
seed: 1234
ML17_sampling_ConfigurationSelection_3:
n_configurations: 40
seed: 1234
ML17_sampling_ConfigurationSelection_4:
n_configurations: 80
seed: 1234
ML17_sampling_MixCalculator:
methods: sum
ML17_sampling_TorchD3:
abc: false
cnthr: 7.93766
cutoff: 7.93766
damping: bj
dtype: float32
skin: 0.5
xc: b97-3c
ML17_training_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
ML17_training_MLModel_1:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
ML17_training_MLModel_2:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
ML17_training_MLModel_3:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
ML1_ASEGeoOpt:
data_id: -1
dump_rate: 1000
init_kwargs: {}
optimizer: FIRE
repeat:
- 1
- 1
- 1
run_kwargs:
fmax: 0.5
ML1_ASEMD:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 10
seed: 42
steps: 50000
use_momenta: false
wrap: false
ML1_ASEMD+checker_list+0:
larger_only: true
max_std: null
max_value: 0.5
minimum_window_size: 1
value: forces_uncertainty
window_size: 500
ML1_ASEMD+thermostat:
friction: 0.01
temperature: 298.15
time_step: 0.5
ML1_ConfigurationSelection:
base_feature_map:
layer_name: dense_2
name: ll_grad
n_configurations: 50
selection_method: max_dist
ML1_EnergyHistogram:
bins: 100
x_lim: null
y_lim: null
ML1_ForcesHistogram:
bins: null
x_lim: null
y_lim: null
ML1_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
ML2_ASEGeoOpt:
data_id: -1
dump_rate: 1000
init_kwargs: {}
optimizer: FIRE
repeat:
- 1
- 1
- 1
run_kwargs:
fmax: 0.5
ML2_ASEMD:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 10
seed: 42
steps: 50000
use_momenta: false
wrap: false
ML2_ASEMD+checker_list+0:
larger_only: true
max_std: null
max_value: 0.5
minimum_window_size: 1
value: forces_uncertainty
window_size: 500
ML2_ASEMD+thermostat:
friction: 0.01
temperature: 298.15
time_step: 0.5
ML2_ConfigurationSelection:
base_feature_map:
layer_name: dense_2
name: ll_grad
n_configurations: 50
selection_method: max_dist
ML2_EnergyHistogram:
bins: 100
x_lim: null
y_lim: null
ML2_ForcesHistogram:
bins: null
x_lim: null
y_lim: null
ML2_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
ML3_ASEGeoOpt:
data_id: -1
dump_rate: 1000
init_kwargs: {}
optimizer: FIRE
repeat:
- 1
- 1
- 1
run_kwargs:
fmax: 0.5
ML3_ASEMD:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 10
seed: 42
steps: 50000
use_momenta: false
wrap: false
ML3_ASEMD+checker_list+0:
larger_only: true
max_std: null
max_value: 0.5
minimum_window_size: 1
value: forces_uncertainty
window_size: 500
ML3_ASEMD+thermostat:
friction: 0.01
temperature: 298.15
time_step: 0.5
ML3_ConfigurationSelection:
base_feature_map:
layer_name: dense_2
name: ll_grad
n_configurations: 50
selection_method: max_dist
ML3_EnergyHistogram:
bins: 100
x_lim: null
y_lim: null
ML3_ForcesHistogram:
bins: null
x_lim: null
y_lim: null
ML3_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
ML4_ASEGeoOpt:
data_id: -1
dump_rate: 1000
init_kwargs: {}
optimizer: FIRE
repeat:
- 1
- 1
- 1
run_kwargs:
fmax: 0.5
ML4_ASEMD:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 10
seed: 42
steps: 50000
use_momenta: false
wrap: false
ML4_ASEMD+checker_list+0:
larger_only: true
max_std: null
max_value: 0.5
minimum_window_size: 1
value: forces_uncertainty
window_size: 500
ML4_ASEMD+thermostat:
friction: 0.01
temperature: 298.15
time_step: 0.5
ML4_ConfigurationSelection:
base_feature_map:
layer_name: dense_2
name: ll_grad
n_configurations: 50
selection_method: max_dist
ML4_EnergyHistogram:
bins: 100
x_lim: null
y_lim: null
ML4_ForcesHistogram:
bins: null
x_lim: null
y_lim: null
ML4_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
ML5_ASEGeoOpt:
data_id: -1
dump_rate: 1000
init_kwargs: {}
optimizer: FIRE
repeat:
- 1
- 1
- 1
run_kwargs:
fmax: 0.5
ML5_ASEMD:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 10
seed: 42
steps: 50000
use_momenta: false
wrap: false
ML5_ASEMD+checker_list+0:
larger_only: true
max_std: null
max_value: 0.5
minimum_window_size: 1
value: forces_uncertainty
window_size: 500
ML5_ASEMD+modifier+0:
end_temperature: 500
interval: 1
num_oscillations: 10
start_temperature: 230
temperature_amplitude: 150
ML5_ASEMD+thermostat:
friction: 0.01
temperature: 298.15
time_step: 0.5
ML5_ConfigurationSelection:
base_feature_map:
layer_name: dense_2
name: ll_grad
n_configurations: 50
selection_method: max_dist
ML5_EnergyHistogram:
bins: 100
x_lim: null
y_lim: null
ML5_ForcesHistogram:
bins: null
x_lim: null
y_lim: null
ML5_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
ML6_ASEGeoOpt:
data_id: -1
dump_rate: 1000
init_kwargs: {}
optimizer: FIRE
repeat:
- 1
- 1
- 1
run_kwargs:
fmax: 0.5
ML6_ASEMD:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 10
seed: 42
steps: 50000
use_momenta: false
wrap: false
ML6_ASEMD+checker_list+0:
larger_only: true
max_std: null
max_value: 0.5
minimum_window_size: 1
value: forces_uncertainty
window_size: 500
ML6_ASEMD+modifier+0:
end_temperature: 500
interval: 1
num_oscillations: 10
start_temperature: 230
temperature_amplitude: 150
ML6_ASEMD+thermostat:
friction: 0.01
temperature: 298.15
time_step: 0.5
ML6_ConfigurationSelection:
base_feature_map:
layer_name: dense_2
name: ll_grad
n_configurations: 50
selection_method: max_dist
ML6_EnergyHistogram:
bins: 100
x_lim: null
y_lim: null
ML6_ForcesHistogram:
bins: null
x_lim: null
y_lim: null
ML6_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
ML7_ASEGeoOpt:
data_id: -1
dump_rate: 1000
init_kwargs: {}
optimizer: FIRE
repeat:
- 1
- 1
- 1
run_kwargs:
fmax: 0.5
ML7_ASEMD:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 10
seed: 42
steps: 50000
use_momenta: false
wrap: false
ML7_ASEMD+checker_list+0:
larger_only: true
max_std: null
max_value: 0.5
minimum_window_size: 1
value: forces_uncertainty
window_size: 500
ML7_ASEMD+modifier+0:
end_temperature: 500
interval: 1
num_oscillations: 10
start_temperature: 230
temperature_amplitude: 150
ML7_ASEMD+thermostat:
friction: 0.01
temperature: 298.15
time_step: 0.5
ML7_ConfigurationSelection:
base_feature_map:
layer_name: dense_2
name: ll_grad
n_configurations: 50
selection_method: max_dist
ML7_EnergyHistogram:
bins: 100
x_lim: null
y_lim: null
ML7_ForcesHistogram:
bins: null
x_lim: null
y_lim: null
ML7_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true
use_stresses: false
ML8_ASEGeoOpt:
data_id: -1
dump_rate: 1000
init_kwargs: {}
optimizer: FIRE
repeat:
- 1
- 1
- 1
run_kwargs:
fmax: 0.5
ML8_ASEMD:
data_id: -1
dump_rate: 1000
pop_last: false
repeat:
- 1
- 1
- 1
sampling_rate: 10
seed: 42
steps: 50000
use_momenta: false
wrap: false
ML8_ASEMD+checker_list+0:
larger_only: true
max_std: null
max_value: 0.5
minimum_window_size: 1
value: forces_uncertainty
window_size: 500
ML8_ASEMD+modifier+0:
cell_amplitude: 1
end_cell: 14.58
interval: 1
num_oscillations: 3
num_ramp_oscillations: null
ML8_ASEMD+thermostat:
friction: 0.01
temperature: 298.15
time_step: 0.5
ML8_ConfigurationSelection:
base_feature_map:
layer_name: dense_2
name: ll_grad
n_configurations: 50
selection_method: max_dist
ML8_EnergyHistogram:
bins: 100
x_lim: null
y_lim: null
ML8_ForcesHistogram:
bins: null
x_lim: null
y_lim: null
ML8_MLModel:
jax_enable_x64: true
use_energy: true
use_forces: true