Den2Obj: A command-line tool for producing isosurfaces from electron density data files

Electron density is a foundational quantity in electronic structure calculations.It describes the spatial distribution of electrons in molecules and materials, and is used to derive key properties such as total energy, electrostatic potential, and atomic forces.Because electron density is a three-dimensional scalar field, specialized visualization techniques, including contour plotting, isosurface generation, and volumetric rendering, are needed to interpret bonding, reactivity, and electron redistribution.Den2Obj is a C++ command-line program for generating isosurfaces from electron density scalar fields.It supports input formats commonly used in electronic structure calculations, including CHGCAR and PARCHG files produced by VASP, as well as Gaussian Cube files.The resulting isosurfaces can be exported in widely supported geometry file formats, including STL (Stereolithography), PLY (Polygon File Format), and OBJ (Wavefront), enabling integration with visualization, rendering, and post-processing tools.In addition, Den2Obj can convert scalar fields to a documented native .d2oformat, a lossless binary container that stores the grid and unit-cell metadata while selecting an efficient compression method automatically.

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Publication Details

Journal
The Journal of Open Source Software
Published
2026-10-16
DOI
https://doi.org/10.21105/joss.10100
Primary Topic
Computer Graphics and Visualization Techniques
Type
article
Field-Weighted Citation Impact
0.00

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article

Den2Obj: A command-line tool for producing isosurfaces from electron density data files

Ivo A. W. Filot
The Journal of Open Source Software
Computer Graphics and Visualization Techniques
article

Den2Obj: A command-line tool for producing isosurfaces from electron density data files

Ivo A. W. Filot
article en

Abstract

Electron density is a foundational quantity in electronic structure calculations.It describes the spatial distribution of electrons in molecules and materials, and is used to derive key properties such as total energy, electrostatic potential, and atomic forces.Because electron density is a three-dimensional scalar field, specialized visualization techniques, including contour plotting, isosurface generation, and volumetric rendering, are needed to interpret bonding, reactivity, and electron redistribution.Den2Obj is a C++ command-line program for generating isosurfaces from electron density scalar fields.It supports input formats commonly used in electronic structure calculations, including CHGCAR and PARCHG files produced by VASP, as well as Gaussian Cube files.The resulting isosurfaces can be exported in widely supported geometry file formats, including STL (Stereolithography), PLY (Polygon File Format), and OBJ (Wavefront), enabling integration with visualization, rendering, and post-processing tools.In addition, Den2Obj can convert scalar fields to a documented native .d2oformat, a lossless binary container that stores the grid and unit-cell metadata while selecting an efficient compression method automatically.

The Journal of Open Source SoftwareVol. 11(126)
Eindhoven University of Technology (NL)
Nederlandse Organisatie voor Wetenschappelijk Onderzoek
Openalex Percentile: Top 32%
Computer Graphics and Visualization Techniques
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