cscribe 🐫🖋️

cscribe is a cmlkit plugin for dscribe.

It provides cmlkit-style Components for the representations implemented in dscribe. At the moment, it supports:

• SOAP: Supported, tested, used in repbench.
• SF: Supported, but only g2 and 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!)

In general, 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!

Installation

pip install cscribe
export CML_PLUGINS=cscribe

Or add cscribe to $CML_PLUGINS in your .bashrc or equivalent.