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train_pes.yaml
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seml:
executable: train.py
name: pes
output_dir: ~/slurm-output
project_root_dir: .
slurm:
sbatch_options:
gres: gpu:2
fixed:
training.max_steps: 60000
log_energies: True
h_rectangle:
fixed:
system:
name: h4_plane
training:
collection_type: dynamic
n_configs: 16
config:
theta:
lower: 82
upper: 90
std: 0.5
R: 3.2843
validation:
collection_type: static
total_samples: 1000000
config:
theta:
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
R: 3.2843
h4plus:
fixed:
system:
name: H4plus
training:
collection_type: static
config:
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validation:
total_samples: 1000000
collection_type: static
config:
positions:
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h_chain:
fixed:
system:
name: h_chain
training:
collection_type: dynamic
n_configs: 16
config:
n: 10
R:
lower: 0.9
upper: 3.8
std: 0.05
validation:
collection_type: static
total_samples: 1000000
config:
n: 10
R:
- 1.0
- 1.2
- 1.4
- 1.6
- 1.8
- 2.0
- 2.4
- 2.8
- 3.2
- 3.6
nitrogen:
fixed:
pesnet.ferminet_params.determinants: 32
system:
name: diatomic
training:
collection_type: dynamic
n_configs: 16
config:
symbol1: N
symbol2: N
R:
lower: 1.5
upper: 6.7
std: 0.05
validation:
collection_type: static
n_configs: 16
total_samples: 1000000
config:
symbol1: N
symbol2: N
R:
- 1.60151
- 1.70828
- 1.81505
- 1.92181
- 2.02858
- 2.13535
- 2.24212
- 2.34889
- 2.45565
- 2.56242
- 2.66919
- 2.77595
- 2.88272
- 2.98949
- 3.09626
- 3.20302
- 3.30979
- 3.41656
- 3.52333
- 3.63009
- 3.73686
- 3.84363
- 3.95040
- 4.05716
- 4.16393
- 4.27070
- 4.37747
- 4.48423
- 4.59100
- 4.69777
- 4.80454
- 4.91130
- 5.01807
- 5.12484
- 5.23161
- 5.33837
- 5.87221
- 6.40605
li2:
fixed:
system:
name: diatomic
training:
n_configs: 16
config:
symbol1: 'Li'
symbol2: 'Li'
R:
lower: 3.5
upper: 14.5
std: 0.2
validation:
total_samples: 1000000
collection_type: static
config:
symbol1: 'Li'
symbol2: 'Li'
R:
- 3.7419354838709675
- 4.083870967741936
- 4.425806451612903
- 4.767741935483871
- 5.05176690 # equilibrium
- 5.109677419354838
- 5.451612903225806
- 5.793548387096774
- 6.135483870967741
- 6.477419354838709
- 6.8193548387096765
- 7.161290322580645
- 7.5032258064516135
- 7.845161290322581
- 8.187096774193549
- 8.529032258064516
- 8.870967741935484
- 9.212903225806452
- 9.55483870967742
- 9.896774193548387
- 10.238709677419354
- 10.580645161290322
- 10.92258064516129
- 11.264516129032257
- 11.606451612903227
- 11.948387096774194
- 12.290322580645162
- 12.63225806451613
- 12.974193548387097
- 13.316129032258065
- 13.658064516129032
- 14.0
2d:
fixed:
system:
name: H2HF
training:
n_configs: 64
config:
r1: 1.40501
r2: 1.73496
rr:
lower: 3
upper: 5.5
std: 0.1
phi: 0
th1:
lower: 0
upper: 180
std: 10
th2: 180
validation:
total_samples: 1000000
n_configs: 64
config:
r1: 1.40501
r2: 1.73496
rr:
lower: 3
upper: 5
std: 0.1
phi: 0
th1:
lower: 0
upper: 180
std: 10
th2: 180
3d:
fixed:
system:
name: H2HF
training:
n_configs: 64
config:
r1: 1.40501
r2: 1.73496
rr:
lower: 3
upper: 5.5
std: 0.1
phi: 0
th1:
lower: 0
upper: 180
std: 10
th2:
lower: 0
upper: 180
std: 10
validation:
total_samples: 1000000
n_configs: 64
config:
r1: 1.40501
r2: 1.73496
rr:
lower: 3
upper: 5
std: 0.1
phi: 0
th1:
lower: 0
upper: 180
std: 10
th2:
lower: 0
upper: 180
std: 10
6d:
fixed:
system:
name: H2HF
training:
n_configs: 64
config:
r1:
lower: 1.2
upper: 1.8
std: 0.1
r2:
lower: 1.2
upper: 1.8
std: 0.1
rr:
lower: 3.0
upper: 8.0
std: 0.5
th1:
lower: 0
upper: 180
std: 10
th2:
lower: 0
upper: 180
std: 10
phi:
lower: 0
upper: 180
std: 10
validation:
total_samples: 1000000
n_configs: 64
config:
r1:
lower: 1.2
upper: 1.8
std: 0.1
r2:
lower: 1.2
upper: 1.8
std: 0.1
rr:
lower: 3.0
upper: 8.0
std: 0.5
th1:
lower: 0
upper: 180
std: 10
th2:
lower: 0
upper: 180
std: 10
phi:
lower: 0
upper: 180
std: 10
ethanol:
fixed:
system:
name: ethanol
training:
collection_type: joint
n_configs: 16
config:
angle:
lower: 0
upper: 360
std: 2
sub_systems:
- config:
state: Gauche
- config:
state: Trans
- config:
state: TS1
- config:
state: TS2
validation:
collection_type: joint
total_samples: 1_000_000
n_configs: 64
config:
angle:
lower: 0
upper: 360
std: 2
sub_systems:
- config:
state: Gauche
- config:
state: Trans
- config:
state: TS1
- config:
state: TS2