The table below shows a list of published cluster expansion (CE) models. The entries in the first column are linked to CE model files in icet format.

The second column links to the publication in which the respective model has been constructed and that should be cited when using this model. Please also refer to the original publication for supporting information, which is typically provided on zenodo and includes, e.g., reference data and supporting scripts.

The following code block illustrates how to access the models using the icet package:

from icet import ClusterExpansion
ce = ClusterExpansion.read('my-model.ce')
print(ce)
Model Publication
HfMoS2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
HfMoSe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
HfMoTe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
HfSSe2 in spacegroup 164 based on vdW-DF-cx Linderälv et al. (2022)Permalink
HfSSe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
HfSTe2 in spacegroup 164 based on vdW-DF-cx Linderälv et al. (2022)Permalink
HfSTe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
HfSeTe2 in spacegroup 164 based on vdW-DF-cx Linderälv et al. (2022)Permalink
HfSeTe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
HfTiS2 in spacegroup 164 based on vdW-DF-cx Linderälv et al. (2022)Permalink
HfTiS2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
HfTiSe2 in spacegroup 164 based on vdW-DF-cx Linderälv et al. (2022)Permalink
HfTiSe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
HfTiTe2 in spacegroup 164 based on vdW-DF-cx Linderälv et al. (2022)Permalink
HfTiTe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
HfWS2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
HfWSe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
HfWTe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
HfZrS2 in spacegroup 164 based on vdW-DF-cx Linderälv et al. (2022)Permalink
HfZrS2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
HfZrSe2 in spacegroup 164 based on vdW-DF-cx Linderälv et al. (2022)Permalink
HfZrSe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
HfZrTe2 in spacegroup 164 based on vdW-DF-cx Linderälv et al. (2022)Permalink
HfZrTe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
MoSSe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
MoSTe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
MoSeTe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
MoTiS2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
MoTiSe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
MoTiTe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
MoWS2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
MoWSe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
MoWTe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
MoZrS2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
MoZrSe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
MoZrTe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
PdPtS2 in spacegroup 164 based on vdW-DF-cx Linderälv et al. (2022)Permalink
PdPtSe2 in spacegroup 164 based on vdW-DF-cx Linderälv et al. (2022)Permalink
PdPtTe2 in spacegroup 164 based on vdW-DF-cx Linderälv et al. (2022)Permalink
PdSSe2 in spacegroup 164 based on vdW-DF-cx Linderälv et al. (2022)Permalink
PdSTe2 in spacegroup 164 based on vdW-DF-cx Linderälv et al. (2022)Permalink
PdSeTe2 in spacegroup 164 based on vdW-DF-cx Linderälv et al. (2022)Permalink
PtSSe2 in spacegroup 164 based on vdW-DF-cx Linderälv et al. (2022)Permalink
PtSTe2 in spacegroup 164 based on vdW-DF-cx Linderälv et al. (2022)Permalink
PtSeTe2 in spacegroup 164 based on vdW-DF-cx Linderälv et al. (2022)Permalink
SnSSe in spacegroup 31 based on vdW-DF-cx Linderälv et al. (2022)Permalink
SnSTe in spacegroup 31 based on vdW-DF-cx Linderälv et al. (2022)Permalink
SnSeTe in spacegroup 31 based on vdW-DF-cx Linderälv et al. (2022)Permalink
TiSSe2 in spacegroup 164 based on vdW-DF-cx Linderälv et al. (2022)Permalink
TiSSe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
TiSTe2 in spacegroup 164 based on vdW-DF-cx Linderälv et al. (2022)Permalink
TiSTe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
TiSeTe2 in spacegroup 164 based on vdW-DF-cx Linderälv et al. (2022)Permalink
TiSeTe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
TiWS2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
TiWSe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
TiWTe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
TiZrS2 in spacegroup 164 based on vdW-DF-cx Linderälv et al. (2022)Permalink
TiZrS2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
TiZrSe2 in spacegroup 164 based on vdW-DF-cx Linderälv et al. (2022)Permalink
TiZrSe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
TiZrTe2 in spacegroup 164 based on vdW-DF-cx Linderälv et al. (2022)Permalink
TiZrTe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
WSSe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
WSTe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
WSeTe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
WZrS2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
WZrSe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
WZrTe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
ZrSSe2 in spacegroup 164 based on vdW-DF-cx Linderälv et al. (2022)Permalink
ZrSSe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
ZrSTe2 in spacegroup 164 based on vdW-DF-cx Linderälv et al. (2022)Permalink
ZrSTe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
ZrSeTe2 in spacegroup 164 based on vdW-DF-cx Linderälv et al. (2022)Permalink
ZrSeTe2 in spacegroup 187 based on vdW-DF-cx Linderälv et al. (2022)Permalink
AuPd:H (111) surface based on vdW-DF-cx Ekborg-Tanner et al. (2021)Permalink
CuPd:H (111) surface based on vdW-DF-cx Ekborg-Tanner et al. (2021)Permalink
Zeolite (CHA) compensated with H based on PBE Fant et al. (2021)Permalink
Zeolite (CHA) compensated with Na based on PBE Fant et al. (2021)Permalink
Zeolite (CHA) compensated with K based on PBE Fant et al. (2021)Permalink
Zeolite (CHA) compensated with free charges based on PBE Fant et al. (2021)Permalink