Minimalistic and fast HTML5 visualization of chemical structures in CIF, POSCAR, and OPTIMADE formats
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Jan 9, 2026 - TypeScript
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poscar
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This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical properties from the only crystalline structure (POSCAR or CIF).
machine-learning vasp crystallography cif crystal-structure poscar materials-science ab-initio materials-informatics physical-properties random-forest-regressor mpds-api mpds-platform
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Oct 31, 2024 - HTML
A browser-based 3D cartoon renderer for CIF and POSCAR crystal structures using Three.js.
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Jul 29, 2026 - HTML
POSCAR3D is a 3D visualization tool for POSCAR files, offering realistic atom rendering based on van der Waals radii. Developed for researchers and students, it provides an interactive way to explore molecular structures with ease.
python chemistry physics molecular-structures gui-application vasp computational-chemistry scientific-computing research-tool crystal-structure poscar 3d material-science 3d-visualization molecular-structure interactive-tools
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May 9, 2025 - Python
Visualization and building tool for electronic structure calculations
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Mar 16, 2026 - C++
GUI for automatic creation of POTCAR for POSCAR and calculations energy cut-off (Ecut) and k-space sampling convergence in VASP.
gui vasp convergence poscar automatically k-space geometry-optimization ecut kpoints streamlit incar energy-cut-off k-sampling potcar oszicar
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Jul 28, 2025 - Python
Application for creating supercells and random point defects in crystal structures
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Jun 28, 2026 - Python
Python script (command line executable) to take Quantum ESPRESSO pw.x vc-relax output (example: Si.Fd-3m.vc-relax.out) and generate VASP POSCAR file named [element].[symmetry group].POSCAR.VASP in file format below, converting vc-relax output alat from Bohr to Angstrom (multiply by 0.529177)
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Jan 30, 2020 - Python
Fortran code that convert xyz-file to POSCAR file for VASP calculation
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Dec 24, 2022 - Fortran
Validated structure contracts, provenance, and regression foundations for materials research software
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Aug 8, 2026 - Python
Versioned, licensed crystal-structure fixtures and deterministic benchmark splits for materials software
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Aug 6, 2026 - Python
Browser-native molecular trajectory viewer with force coloring, atom measurements, and Extended XYZ / VASP parsers. Extracted from simviz.io.
react typescript vasp computational-chemistry poscar mace uma ase 3dmol molecular-visualization extxyz xdatcar ml-force-field
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Apr 28, 2026 - TypeScript
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