Useful Program / Website for the Group
This post contains relevant links to apps or websites you may need.
Crystal Structure Visualizer
VESTA (app)
- 3D, can move crystal around
PCW (Powder CELL) (app)
- 2D, cannot move crystal. Can calculate x-ray powder diffraction pattern.
Crystallography
Space Group Diagrams and Tables
- Plot stereographic projections of (hkl) and [uvw] vectors
- Plot forward and backward Lauegrams
Refinement Program
FullProf (app)
ICSD (website)
- Find existing crystal structure
- Login with MAC ID
OQMD (website)
- Single crystal refinement
- note
Neutron
NIST Neutron Scattering Lengths and Cross Sections
Fluorescense pressure calculation and thermocouple tools
Synchrotron
SPEC: User Manual and Tutorials
- A general program to generate disordered atomic structures and compute the corresponding experimental data such as single crystal diffuse scattering or the atomic pair distribution function (PDF).
XAS
CLS X-ray Absorption Spectroscopy (XAS) Database
WinXAS WinXAS is a free software for analyzing X-ray absorption spectroscopy data.
- A quantum many body script language
- QUAD is a scientific software to calculate the x-ray scattering of light of strained crystals by solving the Maxwell-equations exactly.
- XAS Data Processing
- How to use Athena: EXAFS, XANES Data fitting using Athena (By Bruce Ravel)
- XAS processing and analyzing X-ray absorption
- python based
Data Processing
- High-level Python interface to HDF5 files, particularly those stored as NeXus data.
- For windows: don’t download nexpy in base, create a new Conda environment
conda create --name nexpyenv python=3.9 conda activate nexpyenv conda deactivate nexpyenv
- GUI to plot and quickly visualize synchrotron data.
- For python plot
Useful Online Lectures
Basic idea of x-ray diffraction (lec 15-18)