diff --git a/README.md b/README.md index 2a7be5d..577157c 100644 --- a/README.md +++ b/README.md @@ -92,6 +92,23 @@ author = "Scott Fredericks and Kevin Parrish and Dean Sayre and Qiang Zhu", } ``` +### Site Symmetry Representation +Levy D, Panigrahi S-S, Kaba S-O, Zhu Q, Galkin M, Miret S, Ravanbakhsh S. (2024) +[SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models AI for Accelerated Materials Design](https://openreview.net/forum?id=V7x2KZQn2v) +NeurIPS 2024, + +```bib +@inproceedings{ +levy2024symmcd, +title={Symm{CD}: Symmetry-Preserving Crystal Generation with Diffusion Models}, +author={Daniel Levy and Siba Smarak Panigrahi and S{\'e}kou-Oumar Kaba and Qiang Zhu and Mikhail Galkin and Santiago Miret and Siamak Ravanbakhsh}, +booktitle={AI for Accelerated Materials Design - NeurIPS 2024}, +year={2024}, +url={https://openreview.net/forum?id=V7x2KZQn2v} +} +``` + + ### Symmetry relation Zhu Q, Kang B, Parrish K (2022). [Symmetry Relation Database and Its Application to Ferroelectric Materials Discovery](https://link.springer.com/article/10.1557/s43579-022-00268-4) diff --git a/doc/Usage.rst b/doc/Usage.rst index 68d53ca..af8093d 100644 --- a/doc/Usage.rst +++ b/doc/Usage.rst @@ -1300,3 +1300,19 @@ Finally, the both Group and Wyckoff_position classes support the access of the s Note that the space group symmetry has 26 symmetry elements as it includes additional screw axis (`2_1`, `3_1`, `3_2`, `4_1`, `4_2`, `4_3`, `6_1`, `6_2`, `6_3, `6_4`, `6_5`) and glide plane (`a`, `b`, `c`, `d`, `n`) operations. + +For the use of this function, please cite the following paper. + +:: + +@inproceedings{ +levy2024symmcd, +title={Symm{CD}: Symmetry-Preserving Crystal Generation with Diffusion Models}, +author={Daniel Levy and Siba Smarak Panigrahi and S{\'e}kou-Oumar Kaba and Qiang Zhu and Mikhail Galkin and Santiago Miret and Siamak Ravanbakhsh}, +booktitle={AI for Accelerated Materials Design - NeurIPS 2024}, +year={2024}, +url={https://openreview.net/forum?id=V7x2KZQn2v} +} + + + diff --git a/doc/conf.py b/doc/conf.py index c060d4a..e0b3502 100644 --- a/doc/conf.py +++ b/doc/conf.py @@ -34,9 +34,9 @@ def __getattr__(cls, name): author = "Qiang Zhu, Scott Fredericks, Kevin Parrish" # The short X.Y version -version = "1.0.5" +version = "1.0.6" # The full version, including alpha/beta/rc tags -release = "1.0.5" +release = "1.0.6" # -- General configuration --------------------------------------------------- diff --git a/doc/index.rst b/doc/index.rst index e8b1cf4..190a6a2 100644 --- a/doc/index.rst +++ b/doc/index.rst @@ -24,7 +24,7 @@ ab-initio generation of random crystal structures. It has the following features - Structural manipulation via symmetry relation (both subgroup and supergroup) - Geometry optimization from built-in and external optimization methods -The current version is ``1.0.5`` at `GitHub `_. +The current version is ``1.0.6`` at `GitHub `_. It is available for use under the MIT license. Expect updates upon request by `Qiang Zhu\'s group `_ at the University of North Carolina at Charlotte. diff --git a/setup.py b/setup.py index 17d689d..b7ce63e 100755 --- a/setup.py +++ b/setup.py @@ -28,7 +28,7 @@ def run(self): setup( name="pyxtal", - version="1.0.5", + version="1.0.6", author="Scott Fredericks, Kevin Parrish, Qiang Zhu", author_email="alecfans@gmail.com", description="Python code for generation of crystal structures based on symmetry constraints.",