[ITS'21] Human Trajectory Forecasting in Crowds: A Deep Learning Perspective

Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables

Stand-alone thermochemistry in python for ORCA and Gaussian.

Plots IR spectra from from ORCA output files

Plots absorption spectra from from ORCA output files

Home Assistant integration with Orca Energy

Align atomic coordinates in xyz files. Align one or more atoms to x-, y- and z-axes. Set origin to a selected atom or a centroid of selected atoms. Rotate atomic coordinates about arbitrary angles. Translate atomic coordinates.

a simple but powerful pluginsystem for the orca screenreader

Utility functions/classes for the TheoCheM programs

Scrape Prometheus metrics, export them as csv files and generate plots

An ORCA helper in python

Analyzes the section 'LOEWDIN REDUCED ORBITAL POPULATIONS PER MO' in ORCA output files.

A Graphical User Interface (GUI) designed to streamline the creation and analysis of files generated by the ORCA computational chemistry package.

Some ORCA 5.0 scripts i use in my workflow

使用 python 调用 ORCA 进行理论化学的计算，并封装了常用计算方法。DFT/量子化学/理论计算/理论化学/第一性原理

Parsing and plotting of excited state calculations from Gaussian/Turbomole/ORCA.

Easily transfer selected states from ORCA output files into tables

Calculate quasi-harmonic free energies from compchem output files with temperature and other corrections

Python reimplementation of ORCA algorithm.

ORCASpectrumPlot is a GUI tool for visualizing and processing ORCA quantum chemistry software's .spectrum files. It features Gaussian convolution for spectral broadening, energy shift adjustments, and interactive plotting with options to save processed data.