Feature matrix

Enabled feature	Input file / settings Input file(s) are stored, allowing to reproduce the results.	General Info Display the most relevant metadata fields like author, program used, type of calculation, method used and basis used	Atomic coordinates Atom types used, atomic coordinates in cartesian and fractional units, cell dimensions on materials.	Molecular Info Solvation related information, charge and multiplicity fields, point group and kpoints	Energies Multiple energies types: Bonding energy, Free energy, Total energy, Zero Point Vibrational energy, etc	Molecular orbitals	Orbital Energy	Mulliken charges Mulliken atomic charges	Multipole deriv. Atom	Dipole moment	Quadrupole	S2	Frequencies	Thermochemistry	Excitations TDDFT excitation energies	NMR NMR Shielding tensors	Timing	Interactive graphs Extended data visualization and analysis using interactive graphs.	Molecular Dynamics MD visualization on Jsmol	Other modules
ADF AMS													IR Spectrum visualization using JSmol and the JCAMP-DX plugin.							Fit test. Rotatory Strengths.
Amber																			Molecular dynamics file is stored but not displayed
CASTEP			On geometry optimizations, it will display initial and final geometries, side to side.																	It can display CASTEP plot files (.xcd) like optimization convergence, density of states or band gap.
Gaussian				Will also include QMMM and frozen atoms information.									IR Spectrum visualization using JSmol and the JCAMP-DX plugin.							ESP charges. Electronic Coupling.
GROMACS																			Molecular dynamics file is stored but not displayed
GronOR				Will also include Fragment Wave Functions and Many-Electron Basis Functions (MEBFs) sections.																NOCI states.
GRRM																				Intrinsic Reaction Coordinate (IRC).
LAMMPS
Molcas				Will also include Symmetry information, SEWARD Integrals, bond distances and geom. opt. Restrictions.									IR Spectrum visualization using JSmol and the JCAMP-DX plugin.							Harmonic frequencies (plot). Wave function, orbital and CI expansion specifications. Wave functions. Electrostatic moments. Single-State CASPT2. HZERO. Multipole Expansion Analysis. LoProp Analysis.
Mopac													IR Spectrum visualization using JSmol and the JCAMP-DX plugin.
Orca													IR Spectrum visualization using JSmol and the JCAMP-DX plugin.							TDHF / TDDFT root energies (plot). Broken symmetry magnetic coupling analysis. g-matrix and ZFS.
QuantumESPRESSO																				Magnetic moment per site. Projects wavefunctions onto orthogonalized atomic wavefunctions. Absorption spectra (plot). Band structure (plot). Projected DOS (plot). Phonon dispersion (plot). Phonon DOS (plot).
SIESTA																				Pressure.
Turbomole													IR Spectrum visualization using JSmol and the JCAMP-DX plugin.							TDHF/TDDFT.
VASP			On geometry optimizations, it will display initial and final geometries, side to side.										IR Spectrum visualization using JSmol and the JCAMP-DX plugin.							MD energy and force progression (plot). Band structure (plot). Density of states (DOS). Magnetization. Structure.
	Information: Other modules: