Database of Published Interatomic Potential Parametersrequired in various computational packages likeGULP MARVIN PARAPOCS METADISE DL_POLY ... Click on one of the elements of interest. For example, if you wanted to model LaFeO3 you could click on La (or either Fe or O) then look at the sets of ions and find the sets that contain La3+, Fe3+ and O2-. Select the publication to see the parameters in a GULP library format. If available, the parameters given should be consistent. |
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| He | |||||||||||||||||
| Be | B | C | N | O | F | Ne | |||||||||||
| Mg | Al | Si | P | S | Cl | Ar | |||||||||||
| Ca | Sc | Ti | V | Cr | Mn | Fe | Co | Ni | Cu | Zn | Ga | Ge | As | Se | Br | Kr | |
| Sr | Y | Zr | Nb | Mo | Tc | Ru | Rh | Pd | Ag | Cd | In | Sn | Sb | Te | I | Xe | |
| Ba | La | Hf | Ta | W | Re | Os | Ir | Pt | Au | Hg | Tl | Pb | Bi | Po | At | Rn | |
Fr | Ra | Ac |
| Ce | Pr | Nd | Pm | Sm | Eu | Gd | Tb | Dy | Ho | Er | Tm | Yb | Lu |
| Pa | U | Np | Pu | Am | Cm | Bk | Cf | Es | Fm | Md | No | Lr |
NB. Publications must be consulted (if only to check parameter values are okay! and whether the parameters are actually originally from the specified reference!) If you would like to suggest additional information please email Scott.Woodley at ucl (.ac.uk)
Last updated on 28th June 2016