Utility functions/classes for the TheoCheM programs
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Updated
Jun 5, 2024 - Python
Utility functions/classes for the TheoCheM programs
Robot navigation with Q learning
A Graphical User Interface (GUI) designed to streamline the creation and analysis of files generated by the ORCA computational chemistry package.
Plots absorption spectra from from ORCA output files
Plots IR spectra from from ORCA output files
This article has been written to help chemists to run mechanistic studies in ORCA
MiNAA aligns a pair of networks based their topologies and biologies.
Build modern community apps with React and Node.
This article provides information to allow users to determine the energy required or released when a metal coordinates with a ligand/organic molecule
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
The Microsoft Defender for Office 365 Recommended Configuration Analyzer (ORCA)
Library for using ORCA written in Rust. Originally part of my bachelors thesis.
Visual Studio Code Extension for ORCA inp-files
Scrape Prometheus metrics, export them as csv files and generate plots
xyz animation to molden.input
Automatic geometric optimization
An ORCA helper in python
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