Project Hub

Welcome!

This repository serves as an index to most RADI0SUS open-source projects.

Most of these projects started as Python applications. Since installing Python still seems to be a challenge for some of us, I decided to make them even more accessible by adopting a browser-based approach.

I have always been inspired by the zero dependency philosophy of SHELX, and I hope some of these projects follow the same idea. The only requirement is a modern web browser with JavaScript enabled.

I should also admit that much of the JavaScript code was written with the assistance of AI.

Computational Chemistry (mostly ORCA related)

Spectroscopy

UV/Vis spectroscopy

• orca_uv Plots absorption spectra from from ORCA output files. Python
• advanced_orca_uv Interactive browser-based UV-Vis spectrum analysis and export from ORCA output files. JavaScript HTML
  • Try it here.
• orca_st Easily transfer selected states from ORCA output files into tables. Python
• orca_st-go Easily transfer selected states from ORCA output files into tables. Go
  • Note: advanced_orca_uv includes almost all functionality of orca_st and orca_st-go.

Infrared spectroscopy

• orca_ir Plots IR spectra from from ORCA output files. Python
• advanced_orca_ir Interactive web app for plotting IR spectra from ORCA & GAUSSIAN output files. JavaScript HTML
  • Try it here.
• modeviz Visualization of calculated IR Modes from ORCA or GAUSSIAN. JavaScript HTML
  • Try it here.

Mößbauer spectroscopy

• plot-mb Plots Mößbauer spectra from parameter files or ORCA output files. Python
• advanced_plot_mb Plots Mößbauer spectra from parameter files or ORCA output files. JavaScript HTML
  • Try it here.
• Note: It can also simulate Mößbauer spectra from specified isomer shifts and quadrupole splittings.

Orbital analysis

• orca_orb Analyzes the section 'LOEWDIN REDUCED ORBITAL POPULATIONS PER MO' in ORCA output files. Python
• advanced-orca-orb Analyzes the section 'LOEWDIN REDUCED ORBITAL POPULATIONS PER MO' in ORCA output files. JavaScript HTML
  • Try it here.
• mo-viewer Display and export Gaussian CUBE files. JavaScript HTML
  • Try it here.

Structure (xyz) analysis and manipulation

• xyz2tab Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables. Python
• advanced_xyz2tab Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables. JavaScript HTML
  • Try it here.
• xyzalignAlign atomic coordinates in xyz files. Python
• xyzalign-web Align atomic coordinates in xyz files. JavaScript HTML
  • Try it here.
• xyzoverlay Python 3 script for overlaying or superimposing two or more molecules. Python

Crystallography

Tables, reports, ORTEP plots

• ciflordg-web CIF reporting, average calculations, geometry-parameter analysis, interatomic distance analysis, disorder-model summarisation, and ORTEP-style SVG structure plotting. JavaScript HTML
  • Try it here.
• cifpal Tables with selected bond lengths and angles from CIF (Crystallographic Information File). Python
• tablemaster-web Crystal data and structure refinement details from up to five CIFs. JavaScript HTML
  • Try it here.

Geometry parameters

• cshm-cc Computes CShM (shape measures) and other geometric indices from crystallographic information files (CIFs). Python
• advanced_cshm-cc Browser-based CShM analyzer for coordination compounds. JavaScript HTML
  • Try it here.
• tau-calc Python 3 script that calculates τ₄, τ₅, O, and CShM from CIF. Python

---

• Note 1: ciflordg-web, tablemaster-web, and advanced_cshm-cc include almost all functionality of the remaining tools.
• Note 2: There are some older tools like Ciflord2 or TablemasterG2.

Spectroscopy

Raman spectroscopy

• raman_tl Baseline correction, smoothing, processing and plotting of Raman spectra. Python
• advanced_raman_tl Web app for baseline correction, smoothing, processing and plotting of Raman spectra. Python Streamlit App
  • Try it here.

Mößbauer spectroscopy

• fit-mb Python 3 script for (hassle-free) fitting of Mößbauer (MB) spectra. Python
• cal-mb Easily calibrate Mößbauer (MB) spectra. Python

Retrocomputing

• hexviz HEX BIN DEC visualizer for C64 & C128 VDC. 6502 Assembly
  • Try it here. JavaScript HTML
• memory128 A Memory Game for the C128 (VDC) 6502 Assembly
  • Try it here. JavaScript HTML
• robots-mapedit Modern Robots Map Editor. Python

Miscellaneous

• odl-germany Interactive overview of ODL stations in Germany. Python Streamlit App
  • Try it here.
• Alfred_Workflows A collection of Alfred (MacOS) workflows. Shell Python