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

See All Activity >

Categories

Chemistry, Physics

License

GNU General Public License version 3.0 (GPLv3)

Follow CIF2Cell

CIF2Cell Web Site

Other Useful Business Software
Build Securely on AWS with Proven Frameworks Icon
Build Securely on AWS with Proven Frameworks

Lay a foundation for success with Tested Reference Architectures developed by Fortinet’s experts. Learn more in this white paper.

Moving to the cloud brings new challenges. How can you manage a larger attack surface while ensuring great network performance? Turn to Fortinet’s Tested Reference Architectures, blueprints for designing and securing cloud environments built by cybersecurity experts. Learn more and explore use cases in this white paper.
Download Now
Rate This Project
Login To Rate This Project

User Ratings

5.0 out of 5 stars
★★★★★
★★★★
★★★
★★
★
4
0
0
0
0
ease 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5 4 / 5
features 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5 5 / 5
design 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5 5 / 5
support 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5 5 / 5

User Reviews

Filter Reviews:
All
  • hatuey Posted 2016-01-21
    This is a very useful tool. A must have in Condensate Matter research.
    1 user found this review helpful.
  • abrarquadery Posted 2015-04-29
    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.
  • karimelgammal Posted 2014-02-17
    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.
  • ashleydean Posted 2013-06-23
    Very good Software.
    2 users found this review helpful.
Read more reviews >

Additional Project Details

Intended Audience

Advanced End Users, Education, Science/Research

User Interface

Command-line, Console/Terminal

Programming Language

Python

Related Categories

Python Chemistry Software, Python Physics Software

Registered

2010-10-08
Report inappropriate content