Skip to content
GitLab
Projects
Groups
Snippets
Help
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
A
analytics-tools-forcefield
Project overview
Project overview
Details
Activity
Releases
Repository
Repository
Files
Commits
Branches
Tags
Contributors
Graph
Compare
Issues
1
Issues
1
List
Boards
Labels
Service Desk
Milestones
Merge Requests
0
Merge Requests
0
CI / CD
CI / CD
Pipelines
Jobs
Schedules
Operations
Operations
Incidents
Environments
Analytics
Analytics
CI / CD
Repository
Value Stream
Wiki
Wiki
Snippets
Snippets
Members
Members
Collapse sidebar
Close sidebar
Activity
Graph
Create a new issue
Jobs
Commits
Issue Boards
Open sidebar
nomad-lab
analytics-tools-forcefield
Commits
38d422d8
Commit
38d422d8
authored
Jan 26, 2017
by
Adam Fekete
Browse files
Options
Browse Files
Download
Email Patches
Plain Diff
update notebook, add description, change cutoff distance
parent
88eed24e
Changes
2
Expand all
Hide whitespace changes
Inline
Side-by-side
Showing
2 changed files
with
271 additions
and
764 deletions
+271
-764
notebook/FF-fit.bkr
notebook/FF-fit.bkr
+267
-761
python-module/ML_of_Forces/GP_custom_gen.py
python-module/ML_of_Forces/GP_custom_gen.py
+4
-3
No files found.
notebook/FF-fit.bkr
View file @
38d422d8
This diff is collapsed.
Click to expand it.
python-module/ML_of_Forces/GP_custom_gen.py
View file @
38d422d8
...
...
@@ -402,7 +402,8 @@ def cov_sim_tries(a, b, sig): # SO(3) linear covariant kernel
ri
,
rj
=
np
.
sqrt
(
ris
),
np
.
sqrt
(
rjs
)
# take only particles within the first shell
cut
=
4.5
cut
=
4.17
a
,
b
=
a
[
ri
<=
cut
],
b
[
rj
<=
cut
]
ris
,
rjs
=
ris
[
ri
<=
cut
],
rjs
[
rj
<=
cut
]
ri
,
rj
=
ri
[
ri
<=
cut
],
rj
[
rj
<=
cut
]
...
...
@@ -637,12 +638,12 @@ def cov_sim48(a, b, sig, theta): # O48 covariant kernel
ris
,
rjs
=
((
a
**
2
).
sum
(
1
)),
((
b
**
2
).
sum
(
1
))
ri
,
rj
=
np
.
sqrt
(
ris
),
np
.
sqrt
(
rjs
)
# take only particles within the first shells
cut
=
2.7
#4.17
cut
=
5
#
2.7#4.17
a
,
b
=
a
[
ri
<=
cut
],
b
[
rj
<=
cut
]
la
,
lb
=
len
(
a
),
len
(
b
)
simgij
=
np
.
array
(
[
cdist
(
a
,
np
.
einsum
(
'ik, jk -> ji'
,
rten48
[
sym
],
b
),
'sqeuclidean'
)
for
sym
in
np
.
arange
(
48
)]
)
simgij
=
np
.
exp
(
-
simgij
/
(
4
*
sig
**
2
))
simgij
=
simgij
#
np.exp(-simgij/(4*sig**2))
simg
=
np
.
einsum
(
'gij -> g'
,
simgij
)
/
((
2
*
(
np
.
pi
*
sig
*
sig
)
**
0.5
)
**
D
)
# exp:np.exp((2*simg - 2)/(2*theta))
# simsq: simg**2
...
...
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment