6 projects
matid
MatID is a Python package for identifying and analyzing atomistic systems based on their structure.
pyzeo
Python interface to Zeo++
dscribe
A Python package for creating feature transformations in applications of machine learning to materials science.
soaplite
fast lightweight smooth overlap atomic position (SOAP) calculator. see github.com/SINGROUP/SOAPLite for detailed documentations.
pycp2k
A Python interface for CP2K.
systax
WARNING: This package has been renamed to MatID: https://singroup.github.io/matid/
