comparison_with_lambda_soap.zip
comparison_with_lambda_soap
0_learning_curve
lMCoV
0
options.yaml
1.9 kB
outputs_mtt::dipole_moment.mts
65.3 kB
outputs_mtt::polarizability.mts
130.4 kB
train_set.xyz
106.1 kB
train_set_alpha.mts
8.1 kB
train_set_mu.mts
4.2 kB
0_train
382 Bytes
1
options.yaml
1.9 kB
outputs_mtt::dipole_moment.mts
65.3 kB
outputs_mtt::polarizability.mts
130.4 kB
train_set.xyz
358.9 kB
train_set_alpha.mts
20.7 kB
train_set_mu.mts
10.5 kB
2
options.yaml
1.9 kB
outputs_mtt::dipole_moment.mts
65.3 kB
outputs_mtt::polarizability.mts
130.4 kB
train_set.xyz
1.2 MB
train_set_alpha.mts
62.0 kB
train_set_mu.mts
31.1 kB
3
options.yaml
1.9 kB
outputs_mtt::dipole_moment.mts
65.3 kB
outputs_mtt::polarizability.mts
130.4 kB
train_set.xyz
3.8 MB
train_set_alpha.mts
197.0 kB
train_set_mu.mts
98.6 kB
4
options.yaml
1.9 kB
outputs_mtt::dipole_moment.mts
65.3 kB
outputs_mtt::polarizability.mts
130.4 kB
train_set.xyz
12.3 MB
train_set_alpha.mts
637.2 kB
train_set_mu.mts
318.7 kB
5
options.yaml
1.9 kB
outputs_mtt::dipole_moment.mts
65.3 kB
outputs_mtt::polarizability.mts
130.4 kB
train_set.xyz
40.2 MB
train_set_alpha.mts
2.1 MB
train_set_mu.mts
1.0 MB
eval.yaml
448 Bytes
job_eval
582 Bytes
lambda_soap
0
dipole_ridge.npy
143.8 kB
polarizability_ridge_0.npy
95.4 kB
polarizability_ridge_2.npy
238.9 kB
train_set.xyz
106.1 kB
train_set_alpha.mts
8.1 kB
train_set_mu.mts
4.2 kB
0_train
389 Bytes
1
dipole_ridge.npy
360.9 kB
polarizability_ridge_0.npy
167.8 kB
polarizability_ridge_2.npy
600.6 kB
train_set.xyz
358.9 kB
train_set_alpha.mts
20.7 kB
train_set_mu.mts
10.5 kB
2
dipole_ridge.npy
1.1 MB
polarizability_ridge_0.npy
404.0 kB
polarizability_ridge_2.npy
1.8 MB
train_set.xyz
1.2 MB
train_set_alpha.mts
62.0 kB
train_set_mu.mts
31.1 kB
3
dipole_ridge.npy
3.4 MB
polarizability_ridge_0.npy
1.2 MB
polarizability_ridge_2.npy
5.6 MB
train_set.xyz
3.8 MB
train_set_alpha.mts
197.0 kB
train_set_mu.mts
98.6 kB
4
dipole_ridge.npy
10.9 MB
polarizability_ridge_0.npy
3.7 MB
polarizability_ridge_2.npy
18.2 MB
train_set.xyz
12.3 MB
train_set_alpha.mts
637.2 kB
train_set_mu.mts
318.7 kB
5
dipole_ridge.npy
35.6 MB
polarizability_ridge_0.npy
11.9 MB
polarizability_ridge_2.npy
59.3 MB
train_set.xyz
40.2 MB
train_set_alpha.mts
2.1 MB
train_set_mu.mts
1.0 MB
fit_lambda_soap.py
3.8 kB
README.md
936 Bytes
data
lambda_soap_descriptor_test_set.mts
1.2 GB
qm7x_alpha_test_set.mts
114.4 kB
qm7x_alpha_val_set.mts
30.4 kB
qm7x_mu_test_set.mts
57.3 kB
qm7x_mu_val_set.mts
15.4 kB
qm7x_test_set.xyz
1.9 MB
qm7x_val_set.xyz
607.0 kB
lambda_soap_vs_lMCoV.pdf
105.8 kB
plot.py
8.5 kB