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From chemical codes to CML
ADF
AMS
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CASTEP
Gaussian
GROMACS
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LAMMPS
MOLCAS
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VASP
generator
incar
potcar
lattice
position
calculated.position
vibrations
energy
energy2
energy3
magnetization
eigenvalues
grimmes
vasp.incar
vasp.kpoints
vasp.doscar
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VASP
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VASP
ΒΆ
generator
incar
dimension
startparameters
electronic.relaxation
ionic.relaxation
exchange.correlation
atom.info
dipole
vcw
dos
potcar
atom.potcar
lattice
position
calculated.position
vibrations
energy
energy2
energy3
magnetization
eigenvalues
spin
nospin
grimmes
vasp.incar
vasp.kpoints
vasp.doscar
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