Skip to content

Commit

Permalink
Linting fix
Browse files Browse the repository at this point in the history
  • Loading branch information
abmazitov committed Feb 8, 2024
1 parent 67939d4 commit 2bdb5cb
Show file tree
Hide file tree
Showing 2 changed files with 13 additions and 8 deletions.
5 changes: 3 additions & 2 deletions README.rst
Original file line number Diff line number Diff line change
Expand Up @@ -64,9 +64,10 @@ atomistic model.

* - SOAP BPNN
- A Behler-Parrinello neural network with SOAP features

* - Alchemical Model
- A Behler-Parrinello neural network with SOAP features and Alchemical Compression of the composition space
- A Behler-Parrinello neural network with SOAP features
and Alchemical Compression of the composition space

.. marker-documentation
Expand Down
16 changes: 10 additions & 6 deletions docs/src/architectures/alchemical-model.rst
Original file line number Diff line number Diff line change
Expand Up @@ -3,14 +3,18 @@
Alchemical Model
=========

This is an implementation of Alchemical Model: a Behler-Parrinello neural network
with SOAP features and Alchemical Compression of the composition space. This model
is extremely useful for simulating systems with large amount of chemical elements.
This is an implementation of Alchemical Model: a Behler-Parrinello neural network
with SOAP features and Alchemical Compression of the composition space. This model
is extremely useful for simulating systems with large amount of chemical elements.

For further details, please refer to the original papers:
- Willatt, Michael J., Félix Musil, and Michele Ceriotti. "Feature optimization for atomistic machine learning yields a data-driven construction of the periodic table of the elements." Physical Chemistry Chemical Physics 20.47 (2018): 29661-29668.
- Lopanitsyna, Nataliya, et al. "Modeling high-entropy transition metal alloys with alchemical compression." Physical Review Materials 7.4 (2023): 045802.
- Mazitov, Arslan, et al. "Surface segregation in high-entropy alloys from alchemical machine learning." arXiv preprint arXiv:2310.07604 (2023).
- Willatt, Michael J., Félix Musil, and Michele Ceriotti. "Feature optimization for
atomistic machine learning yields a data-driven construction of the periodic table of
the elements." Physical Chemistry Chemical Physics 20.47 (2018): 29661-29668.
- Lopanitsyna, Nataliya, et al. "Modeling high-entropy transition metal alloys with
alchemical compression." Physical Review Materials 7.4 (2023): 045802.
- Mazitov, Arslan, et al. "Surface segregation in high-entropy alloys from alchemical
machine learning." arXiv preprint arXiv:2310.07604 (2023).


Installation
Expand Down

0 comments on commit 2bdb5cb

Please sign in to comment.