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

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

Quick Reaction Coordinate: normal mode displacement of transition structures

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

Agents should execute whenever possible — runtime for composable AI agent skills

Stand-alone thermochemistry in python for ORCA and Gaussian.

Plots IR spectra from from ORCA output files

Home Assistant integration with Orca Energy

Plots absorption spectra from from ORCA output files

a simple but powerful pluginsystem for the orca screenreader

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

Experimental Python tool for smarter wipe tower generation in multi-material 3D prints.

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

Utility functions/classes for the TheoCheM programs

A multi-scale computational suite for macroscopic thermodynamic phase modeling and extraction evaluation

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

An ORCA helper in python

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

Some ORCA 5.0 scripts i use in my workflow