C2x: links

Useful links associated with c2x.

Electronic structure codes

• Abinit (GPL)
• Castep and its online documentation (and also MJR's Castep notes)
• Elk (GPL)
• Gaussian
• Onetep
• Quantum Espresso (GPL)
• Siesta (GPL)
• VASP

Molecule / Crystal visualisation codes

These have now moved to a separate page.

Miscellaneous codes

• spglib
• gnuplot
• xsfConvert
• OpenBabel
• cif2cell
• Python's Atomic Simulation Environment (ASE)

References for some relevant file formats

• CCP4
• cell (Castep)
• CIF
• CML
• cube (Gaussian), and also from the h5cube project
• FDF (Siesta)
• .in (Abinit), and its binary files
• mmCIF
• PDB (also here)
• PWscf / Quantum Espresso
• SHELX 97
• XPLOR
• XSF (and BXSF)
• XYZ

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