# Feature matrixΒΆ

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 |
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ADF AMS | IR Spectrum visualization using JSmol and the JCAMP-DX plugin. | - Fit test.
- Rotatory Strengths.
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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.
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Gaussian | Will also include QMMM and frozen atoms information. | IR Spectrum visualization using JSmol and the JCAMP-DX plugin. | - ESP charges.
- Electronic Coupling.
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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.
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GRRM | - Intrinsic Reaction Coordinate (IRC).
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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.
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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.
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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).
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SIESTA | - Pressure.
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Turbomole | IR Spectrum visualization using JSmol and the JCAMP-DX plugin. | - TDHF/TDDFT.
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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.
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## Information:## Other modules: |