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nomad-lab
analytics-tools-forcefield
Commits
cb32f9cc
Commit
cb32f9cc
authored
Jan 26, 2017
by
Adam Fekete
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remove main.py from the python package
parent
1ce9b073
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1ce9b073
from
ML_of_Forces.DataModel
import
ForceConfs
from
ML_of_Forces.GP_custom_gen
import
GaussianProcess3
as
GPvec
import
numpy
as
np
from
ML_of_Forces.ManyBodyExpansion
import
MBExp
data
=
ForceConfs
()
data
.
read_json_data
(
filename
=
'../data-mlforce/Si_TB_1000K.json'
)
train_confs
,
train_force
,
test_confs
,
test_force
=
data
.
subsampling
(
40
,
10
,
random
=
True
)
gp
=
GPvec
(
ker
=
[
'id'
],
fvecs
=
[
'cov_sim'
],
nugget
=
1e-8
,
theta0
=
np
.
array
([
None
]),
sig
=
.
5
,
bounds
=
((
0.1
,
10.
),),
optimizer
=
None
,
calc_error
=
True
,
eval_grad
=
False
,
)
print
(
train_confs
.
shape
)
gp
.
fit
(
train_confs
,
train_force
)
pred_force
,
var_force
=
gp
.
predict
(
test_confs
)
# print(pred_force)
# print(test_force)
# error = np.sqrt(np.sum((pred_force - test_force)**2, axis=1))
# print(error.shape)
# print(var_force)
# print(train_confs)
# fit = MBExp(gp)
#
# fit.PW_S_fit(0.1,4)
#
# fit.pair_potential_scalars(0.1, 4, Delta_d=0.1)
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