CrySPY is a crystal structure prediction tool written in Python.
This is a branch for interface structure prediction, which is available now.
Document site is moved to https://tomoki-yamashita.github.io/CrySPY_doc/
- Now CrySPY can be used for interface structure prediction.
- New interface for Atomic Simulation Environment (ASE).
| Name | Value | Default | Description |
|---|---|---|---|
| buffer | Float | 0 | Distance between substrate and upper layer, set to prevent overlap of the upper atoms and substrate atoms of the initial structure. |
| vacuum | Float | 0 | The vacuum layer above the upper atoms, set to avoid the effects caused by periodic conditions. |
| thickness | Float | The thickness of the upper structure, which is the thickness of the structure you want to predict by CrySPY. | |
| up_atype | Str | Atomic element of the upper structure. e.g. up_atype = Al O | |
| up_nat | int | Number of atoms in upper structure. | |
| struc_mode | interface, crystal, mol, mol_bs | Structure generation mode. |
CrySPY is distributed under the MIT License.
Copyright (c) 2018 CrySPY Development Team