CIF2Cell is a tool to generate the geometrical setup for various electronic structure codes from a CIF (Crystallographic Information Framework) file. The program currently supports output for a number of popular electronic structure programs, including ABINIT, ASE, CASTEP, CP2K, CPMD, CRYSTAL09, Elk, EMTO, Exciting, Fleur, FHI-aims, Hutsepot, MOPAC, Quantum Espresso, RSPt, Siesta, SPR-KKR, VASP. Also exports some related formats like .coo, .cfg and .xyz-files. The program has been published in Computer Physics Communications 182 (2011) 1183–1186. Please cite generously.

Features

  • Generation of crystallographic cells from CIF file data
  • Exports many different electronic structure program formats (ABINIT, ASE, CASTEP, CP2K, CPMD, CRYSTAL09, Elk, EMTO, Exciting, Fleur, FHI-aims, Hutsepot, MOPAC, Quantum Espresso, RSPt, Siesta, SPR-KKR, VASP) as well as some other related formats (.coo, .cfg and .xyz).
  • Advanced supercell generation
  • Manual/Tutorial
  • Stability tested against the Crystallography Open Database and ICSD.
  • Documented soure code

Project Activity

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Categories

Chemistry, Physics

License

GNU General Public License version 3.0 (GPLv3)

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User Reviews

  • This is a very useful tool. A must have in Condensate Matter research.
    1 user found this review helpful.
  • Fantastic tool, and thank you! Saved me a lot of time, as I didn't have to modify my own codes (e.g., writing the symmetry operations) for generating structures (vasp, xyz etc) for every new material I studied.
    1 user found this review helpful.
  • Excellent! I would like if there will be pwscf outcome option for Quantum Esspresso...but I use the outcome of ELK at the moment...but, if that option is available, it will be great!
    1 user found this review helpful.
  • Very good Software.
    2 users found this review helpful.
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Additional Project Details

Intended Audience

Science/Research, Education, Advanced End Users

User Interface

Console/Terminal, Command-line

Programming Language

Python

Related Categories

Python Chemistry Software, Python Physics Software

Registered

2010-10-08