Software
Last modified by alldritt@helsinki_fi on 2024/02/07 06:22
Clusters
Computing clusters of Kumpula
CSC computing servers
Group Resources
Matlab & Python
- (see each m-file help for documentation of use)
- (numerical data of Compton profiles of elements, from Biggs, Mendelssohn and Mann)
- SQWpredict
- xrstools
- CSC Python for high-performance computing course material (as a or a ). The package contains lectures, exercises and solutions to the exercises in a folder.
- Felix's software to digitize graphs
- Tesselation of a spherical surface (Matlab).
Electronic structure
Atomic/crystal field software
- Cowan's code (Simo's edit for x-ray Raman spectra)
- Thole's raw code for MS-DOS
- CTM4XAS
- Quanty
- Crispy (GUI for Quanty), also at github
- Xclaim: A graphical interface for the calculation of core-hole spectroscopies
- XSpectra
Cluster software
Periodic software
Multiple scattering software
Molecular dynamics
Other useful software and sources
University of Helsinki
- Additional software packages available from the University of Helsinki can be found at the university Download Center.
Reference data & Parameters
Visualization
- VESTA (visualization of crystals & unit cells from CIF files)
- xcrysden (works well with PWGui for visualizing QuantumEspresso input structures)
- ATOMS
- Avogadro (free, available on linux)
- Chemcraft (requires a licence)
- ChemSketch
- IQMol (free, available on linux)
- JMol (free, available on linux)
- Molden, (pretty much obsolete. Johannes can help you with this.)
- Molekel
- PyMol (free, available on linux)
- qdalton
- UCSF Chimera (free for academic use)
- VMD, a good one for MD visualization. .
- Visualization code listing on Univ. Helsinki Chemistry
- xdrawchem (free, available on linux)