Download of Slater-Koster files

Below you find the tables with the actual versions of the available Slater-Koster files. The first column of each table contains the name of the set, which should be used, when referring to it. The third column contains the list of the elements in that set. Hyphenation of elements (A-B-C) means that all possible combinations of SK files within this set are available in the repository, although not necessarily under the same tag. In  this case the second column (required field) shows the location of the rest. The last column contains a short description of the set. For a more detailed description and for download click on the name of the set.

Please note, that unless explicitely indicated, the sets are usually not compatible to each other. Therefore, the parameter files from two sets should not be mixed (although your program may not even notice the incompatibility of the files used).

General purpose parameter sets

These sets were created to have a good performance over a wide range of elements and over a wide range of applications. They have been thoroughly tested for a broad range of systems. However, if you intend to use them for systems very different from those included in the tests, please evaluate the sets first.

Name	Requires	Elements	Short description
mio		S - O - N - C - H	SCC files for bio or organic molecules
pbc		Si - F - O - N - C - H  | Fe	SCC files for solids and surfaces

Specific purpose parameter sets

These sets were created for a special purpose, usually tuned to reproduce specific properties of selected systems, mostly  containing only a few different type of elements. Their performance for those systems and properties might be better as of the generic purpose sets (very often the general purpose sets do not even include those interactions). They may, however, eventually yield poor results for other systems and they usually lack an overall test over a broad range of systems. Please make sure, that you are evaluating those sets before using them for something different from the systems and properties they were created for.

Name	Requires	Elements	Short description
hyb	mio	Ag - O - C - H | Ga - As - S - H | Ga - S - O - C - H | Ag - Si | As - Si | Ga - Si | S - Si	SCC for organic/inorganic hybrid systems
chalc	mio	As-S-H	chalcogenide glasses
trans3d	mio	(Sc,Ti,Fe,Co,Ni) - (H,C,N,O) | Sc - Sc | Ti - Ti | Fe - Fe | Co - Co | Ni - Ni	Transition metal elements in biological systems