A SEAMM plug-in for building crystals from prototypes. This plug-in provides an interface to the AFLOW Encyclopedia of Crystallographic Prototypes. Users can specify the prototype, elements to place in the positions, as well as the lattice parameter, creating a crystal for subsequent editing and building steps and for simulations using the range of codes supported by SEAMM.
- Free software: BSD-3-Clause
- Documentation: https://molssi-seamm.github.io/crystal_builder_step/index.html
- 590 crystal prototypes.
- Selection by common prototypes, such as FCC, BCC, and Diamond
- Selection by Strukturbericht designation.
- Searching by number of atomice sites in the prototype.
- Specification of elements for each site in a prototype.
- Specification of cell parameters to override the defaults.
This package was created with Cookiecutter and the molssi-seamm/cookiecutter-seamm-plugin project template.
Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award OAC-1547580 and CHE-2136142.