Components for the representations implemented in
dscribe. At the moment, it supports:
SOAP: Supported, tested, used in
SF: Supported, but only
g4. Untested in production.
MBTR: Supported, but untested in production. Local MBTR is also supported, but also untested.
- Coulomb matrix, sine matrix, or ewald sum matrix are not currently supported. (Please submit a pull request!)
cscribe implements a subset of the full capabilities of
dscribe, in order to stay consistent with the choices made in
cmlkit. For instance, you can't specify whether
periodic is turned on or not, and
sparse is not implemented. Please feel free to build your own customised
Components based on the code here!
The exact parameters are documented in the code itself, please have a look!
pip install cscribe export CML_PLUGINS=cscribe
$CML_PLUGINS in your
.bashrc or equivalent.