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orca_uv Public
Plots absorption spectra from from ORCA output files
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orca_ir Public
Plots IR spectra from from ORCA output files
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raman_tl Public
Baseline correction, smoothing, processing and plotting of Raman spectra
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xyzoverlay Public
Python 3 script for overlaying or superimposing two or more molecules. The overlayed / superimposed molecules can be displayed and the modified coordinates can be saved as xyz files. Coloring by a…
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Alfred_Workflows Public
A collection of Alfred workflows
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plot-mb Public
Plots Mößbauer spectra from parameter files or ORCA output files
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xyz2tab Public
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
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fit-mb Public
Python 3 script for (hassle-free) fitting of Mößbauer (MB) spectra
Python BSD 3-Clause "New" or "Revised" License UpdatedJan 7, 2024 -
cal-mb Public
Easily calibrate Mößbauer (MB) spectra
Python BSD 3-Clause "New" or "Revised" License UpdatedJan 5, 2024 -
xyzalign Public
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.…
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cifpal Public
Tables with selected bond lengths and angles from CIF (Crystallographic Information File)
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tau-calc Public
Calculates the geometry indices tau_4 and tau_5 from crystallographic information file (CIF)
Python BSD 3-Clause "New" or "Revised" License UpdatedOct 23, 2021 -
orca_st Public
Easily transfer selected states from ORCA output files into tables
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orca_orb Public
Analyzes the section 'LOEWDIN REDUCED ORBITAL POPULATIONS PER MO' in ORCA output files.
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MATLAB-Scripts Public
Several MATLAB scripts
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Calculation of radioactive decay using the Bateman equation.
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Ciflord2 Public
Ciflord2 is a console application that can manipulate CIFs (Crystallographic Information Files) and generate (nice) tables from the CIF. The application philosophy is automation. User input should …
PureBasic BSD 3-Clause "New" or "Revised" License UpdatedJan 7, 2017 -
TablemasterG2 Public
TablemasterG2 generates (nice) "experimental data" tables from SHELXL generated CIFs (Crystallographic Information File). The program is written in PureBasic.
PureBasic BSD 3-Clause "New" or "Revised" License UpdatedJan 7, 2017