[ITS'21] Human Trajectory Forecasting in Crowds: A Deep Learning Perspective
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Updated
Apr 4, 2023 - Python
[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 absorption spectra from from ORCA output files
Home Assistant integration with Orca Energy
a simple but powerful pluginsystem for the orca screenreader
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
A Graphical User Interface (GUI) designed to streamline the creation and analysis of files generated by the ORCA computational chemistry package.
Analyzes the section 'LOEWDIN REDUCED ORBITAL POPULATIONS PER MO' in ORCA output files.
Scrape Prometheus metrics, export them as csv files and generate plots
Utility functions/classes for the TheoCheM programs
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.
Origen is the ORCA Input Generator. You know what it does, right?
Automation Scripts for conformer Search and TS finding based on product structure
Calculate quasi-harmonic free energies from compchem output files with temperature and other corrections
A whale sound detector using spectrograms
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