Random molecular crystal & layer structure generator written in C with Python bindings.
cgenarris is an MPI-parallel program that generates random molecular crystal structures based on space group symmetry. It supports all 230 space groups for 3D crystals and layer groups for 2D structures.
Key capabilities:
- Random crystal structure generation with van der Waals distance validation
- Layer crystal generation with substrate lattice constraints
- Rigid-press optimization for improved packing acceptance rates
- Python API via SWIG with NumPy and mpi4py integration
- MPI (e.g., OpenMPI or MPICH)
- CMake 3.0+
- Python 3.6+
- NumPy
- mpi4py
| Name | Contribution | GitHub |
|---|---|---|
| Rithwik Tom | Original author | @ritwit |
| Yi Yang | Developer | @Yi5817 |
| Haoran Ni | Layer group generator | @haoran-ni |
cgenarris is available under the BSD-3-Clause License.