Loading paper/paper.md +6 −8 Original line number Diff line number Diff line Loading @@ -31,16 +31,15 @@ of materials and are therefore an essential focus of materials science and physi To simulate grain boundary properties using atomistic codes such as ``LAMMPS``[@LAMMPS], the atomic structure of the GBs need to be generated first. These geometrical entities have a large parameter space that has been well formulated within a coincident site lattice (CSL) mathematical framework. ``GB_code`` uses the CSL construction to generate GBs (currently for cubic materials) systematically and provides input atomic structures for atomistic calculations. In addition to this final goal, the ``csl_generator.py`` script and the attached Jupyter notebooks have extra functionality to show how the CSL properties can be used to locate, classify and categorize the atomic structure of the GBs need to be generated first. GBs are geometrical entities with a large parameter space that has been well formulated within a coincident site lattice (CSL) mathematical framework. ``GB_code`` uses the CSL construction to generate GB atomic structures (currently for cubic materials) systematically and provides input atomic structures for atomistic calculations (e.g. ``LAMMPS``[@LAMMPS]). In addition to this final goal, the ``csl_generator.py`` script and the attached Jupyter notebooks have extra functionality to show how the CSL properties can be used to locate, classify and categorize different GBs and to extract detailed information about them; which causes it to be a good interactive toolbox to learn about grain boundaries and versatile for running high-throughput calculations. ``GB_code`` is mainly designed to be run in Linux terminal as it is documented in detail in the README file of the repository but it can also be accessed via the attached Jupyter notebooks. The code consists of two main scripts, ``csl_generator.py`` and ``gb_generator.py``, that should be used in this order to Loading @@ -51,7 +50,6 @@ properties such as the overlapping patterns and displacement shift complete (DSC and visualized. Some examples of the usage of the ``GB_code`` in our previous publications have been shown as well. ``GB_code``uses the analytical and mathematical formulations of the following works [@Sutton:1996, @Bollmann:1984, @Grimmer]. Some functionality from this code on CSL [@Marcin] has been used in a modified form in our code. To our knowledge, in comparison to other GB generation codes in different Loading Loading
paper/paper.md +6 −8 Original line number Diff line number Diff line Loading @@ -31,16 +31,15 @@ of materials and are therefore an essential focus of materials science and physi To simulate grain boundary properties using atomistic codes such as ``LAMMPS``[@LAMMPS], the atomic structure of the GBs need to be generated first. These geometrical entities have a large parameter space that has been well formulated within a coincident site lattice (CSL) mathematical framework. ``GB_code`` uses the CSL construction to generate GBs (currently for cubic materials) systematically and provides input atomic structures for atomistic calculations. In addition to this final goal, the ``csl_generator.py`` script and the attached Jupyter notebooks have extra functionality to show how the CSL properties can be used to locate, classify and categorize the atomic structure of the GBs need to be generated first. GBs are geometrical entities with a large parameter space that has been well formulated within a coincident site lattice (CSL) mathematical framework. ``GB_code`` uses the CSL construction to generate GB atomic structures (currently for cubic materials) systematically and provides input atomic structures for atomistic calculations (e.g. ``LAMMPS``[@LAMMPS]). In addition to this final goal, the ``csl_generator.py`` script and the attached Jupyter notebooks have extra functionality to show how the CSL properties can be used to locate, classify and categorize different GBs and to extract detailed information about them; which causes it to be a good interactive toolbox to learn about grain boundaries and versatile for running high-throughput calculations. ``GB_code`` is mainly designed to be run in Linux terminal as it is documented in detail in the README file of the repository but it can also be accessed via the attached Jupyter notebooks. The code consists of two main scripts, ``csl_generator.py`` and ``gb_generator.py``, that should be used in this order to Loading @@ -51,7 +50,6 @@ properties such as the overlapping patterns and displacement shift complete (DSC and visualized. Some examples of the usage of the ``GB_code`` in our previous publications have been shown as well. ``GB_code``uses the analytical and mathematical formulations of the following works [@Sutton:1996, @Bollmann:1984, @Grimmer]. Some functionality from this code on CSL [@Marcin] has been used in a modified form in our code. To our knowledge, in comparison to other GB generation codes in different Loading
