MCTC-library
Formats
Source Files
Modules
Procedures
Abstract Interfaces
Derived Types
Program
Formats
Formats
Formats
FHI-aims geometry.in format
Chemical JSON
Connection table format
Gaussian external format
DFTB+ general format
Protein data bank (PDB) format
Q-Chem molecule format
QCSchema JSON
Turbomole's coordinate data group
Vasp's POSCAR format
xyz format
This library supports reading and writing of the following formats:
xyz with extensions
Turbomole’s coord
connection table files: molfile, structure data format
Vasp’s POSCAR format
a subset of PDB format
DFTB+ general format
Gaussian external format
Chemical JSON format
QCSchema JSON format
FHI-aims geometry.in
Q-Chem molecule format