Input file formats — OVITO User Manual 3.16.0 documentation

# Input file formats

OVITO can read the following file formats:

Format name | Description | Imported data types |
--- | --- | --- | ---
LAMMPS data | File format used by the LAMMPS molecular dynamics code. | particles, bonds, angles, dihedrals, impropers | Details
LAMMPS dump atom LAMMPS dump custom | File format used by the LAMMPS molecular dynamics code. OVITO supports both text-based and binary dump files. | particles | Details
LAMMPS dump local | File format written by the dump local command of LAMMPS. OVITO’s Load trajectory modifier can read varying bond topology and per-bond quantities from such files generated in reactive molecular dynamics simulations. | bonds, angles, dihedrals, impropers | Details
LAMMPS dump grid | File format containing volumetric data written by the dump grid command of LAMMPS. | voxel grids | Details
ReaxFF bonds | File format written by the LAMMPS fix reaxff/bonds command and the original ReaxFF code of Adri van Duin. OVITO’s Load trajectory modifier can read the bond topology, bond order and atomic charges dumped during ReaxFF molecular dynamics simulations. | bonds | Details
XYZ | Simple column-based text format for particle data, which is documented here. OVITO can read the extended XYZ format, which supports arbitrary sets of particle data columns, and can store additional information such as the simulation cell geometry and boundary conditions. | particles | Details
POSCAR / XDATCAR / CHGCAR | File formats used by the ab initio simulation package VASP. OVITO can import atomistic configurations and also charge density fields from CHGCAR files. | particles, voxel grids | Details
VASP HDF5 | HDF5 output files (`vaspout.h5`, `vaspwave.h5`) written by recent versions of the VASP package. OVITO imports the atomic structure, simulation cell, the full ion-dynamics trajectory, and charge density fields. | particles, voxel grids | Details
Gromacs GRO | Coordinate file format used by the GROMACS simulation code. | particles | Details
Gromacs XTC | Trajectory file format used by the GROMACS simulation code. | particles | Details
Gromacs TRR | Trajectory file format used by the GROMACS simulation code. | particles | Details
DCD | Trajectory file format written by the CHARMM, NAMD, and LAMMPS simulation codes. | particles |
CFG (AtomEye) | File format used by the AtomEye visualization program. | particles | Details
NetCDF | Binary format for molecular dynamics data following the AMBER format convention. NetCDF files are produced by the LAMMPS dump netcdf command. | particles |
CIF | Crystallographic Information File format as specified by the International Union of Crystallography (IUCr). Parser supports only small-molecule crystal structures. | particles |
PDB | Protein Data Bank (PDB) files. | particles, bonds | Details
PDBx/mmCIF | The PDBx/mmCIF format stores macromolecular structures and is used by the Worldwide Protein Data Bank. | particles |
MOL/SDF | Chemical table file - created by MDL Information Systems (specification). Only the V2000 version is supported. | particles, bonds |
MedeA SCI | Native structure file format of the MedeA® software suite by Materials Design. Supports molecular (non-periodic) and crystalline (periodic) systems, including mesoscale coarse-grained models. | particles, bonds | Details
MedeA SLI | Native trajectory and structure list format of the MedeA® software suite by Materials Design. Stores MD trajectories, geometry optimization sequences, and structure lists as SQLite databases. | particles, bonds | Details
Tripos MOL2 | The Tripos Mol2 format, used by the SYBYL molecular modeling environment and many drug-discovery and docking tools. | particles, bonds | Details
Quantum Espresso | Input data format used by the Quantum Espresso electronic-structure calculation code. | particles |
FHI-aims | Geometry and log-file formats used by the ab initio simulation package FHI-aims. | particles |
GSD/HOOMD | Binary molecular dynamics format written by the HOOMD-blue code. See GSD (General Simulation Data) format. | particles, bonds, angles, dihedrals, impropers | Details
CASTEP | File format used by the CASTEP ab initio code. OVITO can read the .cell, .md, .geom file formats. | particles |
XSF | File format used by the XCrySDen program. | particles, voxel grids |
Cube | File format used by the Gaussian simulation package and other ab initio codes. | particles, voxel grids | Details
IMD | File format used by the molecular dynamics code IMD. | particles |
DL_POLY | File format used by the molecular simulation package DL_POLY. | particles |
ASE database pro | Structure database files written by the Atomic Simulation Environment (ASE) | particles | Details
ASE trajectory pro | Simulation trajectory files written by the Atomic Simulation Environment (ASE) | particles | Details
GALAMOST | XML-based file format used by the simulation codes GALAMOST (discontinued), PYGAMD, and DL_MESO. | particles, bonds |
VTK (legacy format) | File format used by the Visualization Toolkit (VTK) and the software ParaView. The format is described here. The file reader currently supports only ASCII-based files containing PolyData and UnstructuredGrid data with triangular cells. | triangle meshes |
VTI (VTK ImageData) | XML-based file format used by the Visualization Toolkit (VTK) and the software ParaView. The format is described here. The file reader currently supports only a subset of the full format specification and is geared towards files written by the Aspherix simulation code. | voxel grids |
VTP (VTK PolyData) | XML-based file format used by the Visualization Toolkit (VTK) and the software ParaView. The format is described here. The file reader currently supports only a subset of the full format specification and is geared towards mesh geometry and particle data files written by the Aspherix simulation code. VTK PolyData blocks consisting of triangle strips or polygons are imported as surface meshes by OVITO. PolyData consisting of vertices only are imported as a set of particles. | surface meshes, particles |
VTM (VTK MultiBlock) | XML-based file format used by the Visualization Toolkit (VTK) and the software ParaView. VTK multiblock data files are meta-files that point to a list of VTK XML files, which will all be loaded by OVITO as a single data collection. | any |
PVD (ParaView data file) | XML-based file format used by the software ParaView, which describes a trajectory formed by a sequence of individual data files. The file format is described here. | any |
OBJ | Text-based file format for triangle meshes (see here). | triangle meshes |
STL | File format for triangle meshes, text and binary variants (see here). | triangle meshes |
PARCAS | File format written by the MD simulation code Parcas developed in K. Nordlund’s group at University of Helsinki. | particles |
oxDNA | Configuration/topology file format used by the oxDNA simulation code for coarse-grained DNA models. | particles, bonds |
MercuryDPM | Trajectory data files written by the MercuryDPM particle simulation code. File format specification is here. | particles |

OVITO Pro provides the option for you to write a custom file reader in Python to import a format not listed above.

See also

`ovito.io.import_file()` (Python API)