[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
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
Scrape Prometheus metrics, export them as csv files and generate plots
Analyzes the section 'LOEWDIN REDUCED ORBITAL POPULATIONS PER MO' in ORCA output files.
Utility functions/classes for the TheoCheM programs
A Graphical User Interface (GUI) designed to streamline the creation and analysis of files generated by the ORCA computational chemistry package.
Origen is the ORCA Input Generator. You know what it does, right?
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.
Automation Scripts for conformer Search and TS finding based on product structure
A whale sound detector using spectrograms
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.
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