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Sebastian Dechert's Projects

cal-mb icon cal-mb

Easily calibrate Mößbauer (MB) spectra

ciflord2 icon 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.

cifpal icon cifpal

Tables with selected bond lengths and angles from CIF (Crystallographic Information File)

fit-mb icon fit-mb

Python 3 script for (hassle-free) fitting of Mößbauer (MB) spectra

orca_ir icon orca_ir

Plots IR spectra from from ORCA output files

orca_orb icon orca_orb

Analyzes the section 'LOEWDIN REDUCED ORBITAL POPULATIONS PER MO' in ORCA output files.

orca_st icon orca_st

Easily transfer selected states from ORCA output files into tables

orca_uv icon orca_uv

Plots absorption spectra from from ORCA output files

plot-mb icon plot-mb

Plots Mößbauer spectra from parameter files or ORCA output files

raman_tl icon raman_tl

Baseline correction, smoothing, processing and plotting of Raman spectra

tablemasterg2 icon tablemasterg2

TablemasterG2 generates (nice) "experimental data" tables from SHELXL generated CIFs (Crystallographic Information File). The program is written in PureBasic.

tau-calc icon tau-calc

Calculates the geometry indices tau_4 and tau_5 from crystallographic information file (CIF)

xyz2tab icon xyz2tab

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

xyzalign icon 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.

xyzoverlay icon 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.

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