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Edition Eligibility
FREE Edition Anyone can use this edition for free. Some features are restricted (see below).
Please register here.
STUDENT Edition This edition is free for students enrolled in educational institutions.
Faculty and postdoctoral researchers MUST purchase the PROFESSIONAL edition.
Some features are restricted (see below).
Please register here.
PROFESSIONAL Edition This edition can be used by paying a license fee.
PROFESSIONAL Edition Economy features are more limited than PROFESSIONAL Edition Premium or Elite.
PROFESSIONAL Edition (Trial) You can use all the functions of PROFESSIONAL Edition Economy free for one month.
Please register here.

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

Basic functions for the solver:
- 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)

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