CASTEP

Other Codes

This page contains a listing of third-party codes that are known to interoperate with CASTEP. Some of these programs require additional interface codes/scripts to take CASTEP output as their input, etc.

Commercial Codes

BIOVIA Materials Studio is a suite of graphical tools and codes for quantum and classical simulation of materials, and is how CASTEP is distributed commercially.

Other Tools

Pre-processing Tools c2x cif2cell SeeK-path

Post-processing Tools ABINS dispersion.pl dos.pl oclimax OptaDOS phonopy phono3py

Visualization CrystalMaker JMOL MagResView OVITO VESTA XCrysDen

Databases and Big Data

NOMAD supports CASTEP and its users. The service includes uploading, downloading, sharing, assigning DOIs, and more. Storing is guaranteed for at least 10 years, a requirement set by several funding agencies. The NOMAD Repository is also the only repository in Computational Materials Science that is recommended by NATURE Scientific Data. The repository currently contains over 108 entries - see the archive for the latest data.

Structure Prediction AIRSS Calypso USPEX XtalOPT

MD analysis MDANSE (MOLDYN) MDTEP

Transport AlmaBTE BoltzTraP EMC ShengBTE Wannier90

Miscellaneous ASE Atoms-in-Molecules ATAT CASINO CellSymm Effective Mass Calculator Emacs Mode Soprano