radi0sus

Pinned Repositories

cal-mb
Easily calibrate Mößbauer (MB) spectra
Language:Python0 2 00
fit-mb
Python 3 script for (hassle-free) fitting of Mößbauer (MB) spectra
Language:Python0 2 00
orca_ir
Plots IR spectra from from ORCA output files
Language:Python14 3 12
orca_orb
Analyzes the section 'LOEWDIN REDUCED ORBITAL POPULATIONS PER MO' in ORCA output files.
Language:Python5 1 10
orca_st
Easily transfer selected states from ORCA output files into tables
Language:Python3 2 00
orca_uv
Plots absorption spectra from from ORCA output files
Language:Python17 2 05
raman_tl
Baseline correction, smoothing, processing and plotting of Raman spectra
Language:Python19 2 05
xyz2tab
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
Language:Python33 4 55
xyzalign
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.
Language:Python5 2 01
xyzoverlay
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 atom or molecule is possible.
Language:Python8 2 12

radi0sus's Repositories

radi0sus/xyz2tab
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
Language:Python33 4 55
radi0sus/raman_tl
Baseline correction, smoothing, processing and plotting of Raman spectra
Language:Python19 2 05
radi0sus/orca_uv
Plots absorption spectra from from ORCA output files
Language:Python17 2 05
radi0sus/orca_ir
Plots IR spectra from from ORCA output files
Language:Python14 3 12
radi0sus/xyzoverlay
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 atom or molecule is possible.
Language:Python8 2 12
radi0sus/orca_orb
Analyzes the section 'LOEWDIN REDUCED ORBITAL POPULATIONS PER MO' in ORCA output files.
Language:Python5 1 10
radi0sus/xyzalign
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.
Language:Python5 2 01
radi0sus/orca_st
Easily transfer selected states from ORCA output files into tables
Language:Python3 2 00
radi0sus/Alfred_Workflows
A collection of Alfred workflows
Language:Shell2 3 0
radi0sus/cifpal
Tables with selected bond lengths and angles from CIF (Crystallographic Information File)
Language:Python1 2 01
radi0sus/plot-mb
Plots Mößbauer spectra from parameter files or ORCA output files
Language:Python1 2 00
radi0sus/radioactive_decay-bateman_equation
Calculation of radioactive decay using the Bateman equation.
1 1 01
radi0sus/cal-mb
Easily calibrate Mößbauer (MB) spectra
Language:Python0 2 00
radi0sus/Ciflord2
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 be as low as possible. Ciflord2 is compatible with CIFs generated by `SHELXL` program starting from SHELXL-97, though support for SHELXL-97 is limited. The application is written in PureBasic.
Language:PureBasic0 1 00
radi0sus/fit-mb
Python 3 script for (hassle-free) fitting of Mößbauer (MB) spectra
Language:Python0 2 00
radi0sus/MATLAB-Scripts
Several MATLAB scripts
Language:MATLAB1 01
radi0sus/TablemasterG2
TablemasterG2 generates (nice) "experimental data" tables from SHELXL generated CIFs (Crystallographic Information File). The program is written in PureBasic.
Language:PureBasic1 0
radi0sus/tau-calc
Calculates the geometry indices tau_4 and tau_5 from crystallographic information file (CIF)
Language:Python2 0