Feature List

The features of the STUDENT Edition are the same as those of the PROFESSIONAL Edition Economy.

Category	Functions	FREE Edition	PROFESSIONAL Edition Economy or Student	PROFESSIONAL Edition Premium	PROFESSIONAL Edition Elite
Input and Output of Files	PDB, MOL, MOLDA formats CAR, Biograph formats Winmostar custom format (WMM) XYZ (Multiple structures) SDF format (Multiple structures) gro format (Multiple structures)	✔	✔	✔	✔
	SMILES strings	✔	✔	✔	✔
	CIF format MOL2 format (Multiple structures)	Read-Only	✔	✔	✔
	VASP POSCAR format NEW	Read-Only	Read-Only	✔	✔
	AXSF, GRRM formats (Multiple structures)	Read-Only	Read-Only	Read-Only	Read-Only
	Cube format		Read-Only	Read-Only	Read-Only
	XSD, MSI formats NEW				Read-Only
View・ Presentation	Three-view notation	✔	✔	✔	✔
	Comparative display of two molecular structures (Overlay display of molecules)	✔	✔	✔	✔
	Animated output of sequentially numbered JPEG and GIF	✔	✔	✔	✔
	File output for POV-Ray	✔	✔	✔	✔
	Histograms of various graphs・ Calculation of differences and integrals NEW Fitting to custom functions NEW Prony series expansion function NEW Batch averaging function NEW				✔
Modeling	Input of molecular structural formula (JSME)	✔	✔	✔	✔
	Coordinate editing on an atomic or group units basis Z-Matrix editing	✔	✔	✔	✔
	XYZ <=> Z-Matrix coordinate conversion	✔	✔	✔	✔
	Automatic addition of hydrogen atoms	✔	✔	✔	✔
	Automatic recognition of covalent bonds	✔	✔	✔	✔
	Removal of duplicate atoms NEW	✔	✔	✔	✔
	Point charge for each atom・ Specification of initial spin density		✔	✔	✔
	Advanced number sorting NEW				✔
	Extraction of solution structure in a spherical shell NEW				✔
	Quick structural optimization using force field	✔	✔	✔	✔
	Conformer search (Balloon)	✔	✔	✔	✔
	Symmetrization of molecular structure by point group analysis		✔	✔	✔
	Crystal structure generation with specified space group		✔	✔	✔
	Conversion between primitive cell and conventional cell (spglib) Conversion from hexagonal to orthorhombic cell NEW Automatic adjustment of crystal structure based on symmetry NEW Transformation of unit cell vectors NEW		✔	✔	✔
	Supercell generation Substitution of impurities and creation of point defects		✔	✔	✔
	Generation of liquid and amorphous structures (packmol)		✔	✔	✔
	Sequential generation of liquid and amorphous structures with different random seeds NEW				✔
	Batch conversion of molecules		✔	✔	✔
	Isotropic scaling, elongation, and shear deformation of cell		✔	✔	✔
	Rearrangement of atoms based on periodic boundary conditions		✔	✔	✔
	Flexible selection of atomic groups based on atomic species, molecular species, and coordinates ndx file output for atomic groups		✔	✔	✔
	Automatic generation of polymers (homo, block, random)			✔	✔
	Automatic generation of interface structure			✔	✔
	Automatic generation of slabs			✔	✔
	Creation of atomic and molecular adsorption models			✔	✔
	Merging of crystals with different lattice constants			✔	✔
MOPAC GUI	Basic functions of the solver	✔	✔	✔	✔
	Calculation settings for partial structural optimization (only for Z-Matrix)	✔	✔	✔	✔
	Visualization of molecular orbital and electron density Mulliken charge IR spectrum Vibrational animation	✔	✔	✔	✔
	Calculation condition settings using idiomatic expressions Creation of automatic workflows Automatic management of input and output files (Project Mode) NEW		✔	✔	✔
	MEP automatic calculation settings			✔	✔
CNDO/S GUI	Basic functions of the solver	✔	✔	✔	✔
	Visualization of molecular orbital and electron density Mulliken charge UV-Vis spectrum	✔	✔	✔	✔
	Calculation condition settings using idiomatic expressions Creation of automatic workflows Automatic management of input and output files (Project Mode) NEW		✔	✔	✔
GAMESS GUI NWChem GUI Gaussian GUI	Basic functions of the solver		GAMESS, NWChem-only	✔	✔
	Calculation settings for partial structural optimization (only for Z-Matrix)		NWChem-only	NWChem, Gaussian-only	NWChem, Gaussian-only
	Visualization of molecular orbital and electron density Visualization of Mulliken charge (Lowdin, ESP,NBO charge in part) Visualization of Potential Population analysis IR and Raman spectra Vibrational animation UV-Vis spectrum NMR spectrum		GAMESS, NWChem-only	✔	✔
	Calculation condition settings using idiomatic expressions Creation of automatic workflows Automatic management of input and output files (Project Mode) NEW		GAMESS, NWChem-only	✔	✔
	NEB calculation setting Visualization of NEB energy and transition state			NWChem-only	NWChem-only
	MEP automatic calculation settings			Gaussian-only	Gaussian-only
	Generation of input files with point group information		GAMESS-only	GAMESS-only	GAMESS-only
	Calculation setting of ONIOM NEW				Gaussian-only
	Extraction of calculation logs and automatic analysis function NEW			✔	✔
	Automatic management function for remote jobs			✔	✔
	Calculation setting of parameter and structural scanning NEW				GAMESS, Gaussian-only
SMASH GUI	Reading of input files Setting calculation conditions using solver-specific keywords (File Mode)		✔	✔	✔
LAMMPS GUI Gromacs GUI	Assignment of AM1-BCC/Gasteiger charges		✔	✔	✔
	Assignment of GAFF and Dreiding force fields		✔	✔	✔
	Assignment of RESP charge			✔	✔
	Assignment of UFF and GAFF2 force fields			✔	✔
	Assignment of OPLS-AA force field NEW				✔
	Utilization of customized LAMMPS pair_style and potential file NEW				LAMMPS-only
	Force field completion function NEW Automatic assignment of force fields to rigid structures NEW Adjustment of equilibrium bond lengths and angles using quantum chemical calculations NEW				✔
	Basic functions of the solver		✔	✔	✔
	Calculation condition settings using idiomatic expressions Creation of automatic workflows Automatic management of input and output files (Project Mode) NEW		✔	✔	✔
	Visualization of Time variation of thermodynamic quantities and statistics Radial distribution function Cumulative coordination number Mean squared displacement Self-diffusion coefficient(isotropic)		✔	✔	✔
	Calculation settings for specific heat and bulk modulus		Gromacs-only	✔	✔
	Visualization of RMSD		Gromacs-only	Gromacs-only	Gromacs-only
	Automatic scaling of temperature and density and its calculation settings			✔	✔
	Visualization of Scattering function Relative permittivity Dielectric response Density distribution Free volume Distance, angle, and dihedral angle distributions Hydrogen bond analysis Radius of gyration			✔	✔
	Visualization of Interatomic and inter-group distance NEW Velocity distribution function NEW Rotational Autocorrelation Function NEW Intramolecular vector Autocorrelation function NEW Self-diffusion coefficient(x,y,z components) NEW				✔
	Extraction of calculation logs and automatic analysis function NEW		✔	✔	✔
	Calculation setting of free energy (ER and BAR methods)			Gromacs-only	Gromacs-only
	Visualization of Heat of evaporation Hildebrand solubility parameter χ/DPD parameters Normal vibration analysis Spatial distribution function Calculation of viscosity(TCAF method)			Gromacs-only	Gromacs-only
	Visualization of Velocity autocorrelation function Vibrational spectrum			Gromacs-only	✔
	Calculation settings for Elongation and compression Cooling and heating Compression and expansion External electric field Constraint of atomic groups Constraint of specified interatomic distance Constant velocity movement of atomic groups Dissipative particle dynamics(DPD) Thermal conductivity (Green-Kubo relations, Fixed-length autocorrelation function) Viscosity (Green-Kubo relations, Fixed-length autocorrelation function)			LAMMPS-only	LAMMPS-only
	Calculation setting for Kremer-Grest model NEW				LAMMPS-only
	Calculation settings for Pressure application to groups NEW Temperature control for a specific group only NEW Imposed change of density NEW Long-time pressure relaxation autocorrelation function and Viscosity (Variable-length autocorrelation function) NEW Long-time dielectric relaxation function (Variable-length autocorrelation function) NEW Long-time heat flux relaxation function and Thermal conductivity (Variable-length autocorrelation function) NEW Viscosity using non-equilibrium MD(SLLOD method) NEW				LAMMPS-only
	Automatic management function for remote jobs			✔	✔
	Calculation setting of parameter and structural scanning NEW				✔
Towhee GUI	Basic functions of the solver				✔
Quantum ESPRESSO GUI	Basic functions of the solver		✔	✔	✔
	Calculation condition settings using idiomatic expressions Creation of automatic workflows Automatic management of input and output files (Project Mode) NEW		✔	✔	✔
	Automatic setting of k-point divisions number Automatic setting of the number of bands Automatic setting of pseudopotentials Initial spin density setting for each atom Calculation settings for partial structural optimization Set up phonon calculations(DFPT) Calculation settings for BOMD Automatic setting of k-point path in band diagram		✔	✔	✔
	Visualization of SCF energy convergence 3D electron density, potential and spin density Lowdin charge Work function Band structure, DOS, PDOS Fermi surface Dielectric function IR, Raman spectra Vibrational animation Phonon band, DOS (DFPT calculation)		✔	✔	✔
	Extraction of calculation logs and automatic analysis function NEW		✔	✔	✔
	Calculation setting for ESM、ESM-RISM CPMD NEB			✔	✔
	RISM Visualization of chemical potential and solvent distribution RISM Creation of solvent definition file ESM Visualization of electron density and potential distribution NEB Visualization of energy and transition state BOMD/CPMD Visualization of BOMD/CPMD Radial distribution function BOMD/CPMD Cumulative coordination number BOMD/CPMD Self-diffusion coefficient(isotropic)			✔	✔
	NMR and EFG calculations (GIPAW calculation) NEW Bader charge NEW BOMD/CPMD Self-diffusion coefficient (x,y,z components) Automatic selection of orbitals for PDOS display NEW				✔
	Visualization of Seebeck coefficient Electrical conductivity Electronic thermal conductivity Power factor Dimensionless figure of merit (BoltzTraP)			✔	✔
	Phonon calculation setting (Phonopy)				✔
	Visualization of Phonon band and DOS Temperature-entropy graph Temperature-free energy graph Temperature-specific heat graph (Phonopy)				✔
	Automatic management function for remote jobs			✔	✔
	Calculation setting of parameter and structural scanning NEW				✔
OpenMX GUI	Basic functions of the solver		✔	✔	✔
	Calculation condition settings using idiomatic expressions Creation of automatic workflows Automatic management of input and output files (Project Mode) NEW		✔	✔	✔
	Visualization of SCF energy convergence NEW Electron density, potential Mulliken charge Band structure、DOS、PDOS Fermi surface		✔	✔	✔
	Visualization of Radial distribution function Cumulative coordination number Self-diffusion coefficient(isotropic)			✔	✔
	Self-diffusion coefficient(x,y,z components)				✔
	Automatic management function for remote jobs			✔	✔
	Calculation setting of parameter and structural scanning NEW				✔
FDMNES GUI	Basic functions of the solver			✔	✔
	XANES spectrum			✔	✔
AkaiKKR GUI	Basic functions of the solverNEW			✔	✔
	Visualization of DOS and Band structure NEW			✔	✔
VASP GUI	Basic functions of the solverNEW				✔
	Calculation condition settings using idiomatic expressions Creation of automatic workflows Automatic management of input and output files (Project Mode) NEW				✔
	Visualization of Radial distribution function NEW Cumulative coordination number NEW Self-diffusion coefficient NEW				✔
	on-the-fly machine learning force field NEW				✔
	Automatic management function for remote jobs				✔
Common result analysis	Molecular surface area Molecular volume Molecular ovality Molecular aspect ratio Molecular radius of gyration Measurement of distance, angle, and dihedral angle Sterimol parameter Dipole moment	✔	✔	✔	✔
	Voronoi polyhedron volume NEW				✔
	Display of changes in distance, angle, atomic positions, and cell size during animation	✔	✔	✔	✔
	Display of changes in the number of molecules of each molecular species during animation NEW				✔

- Reading input and output files
- Setting calculation conditions using solver-specific keywords (File Mode)
- Reading and visualizing trajectories of structural optimization and molecular dynamics simulations
(Only for solvers supporting structural optimization and molecular dynamics simulations)
- Automatic scheduling of local jobs (Except for the free edition)