15 projects
scine-puffin
Calculation handler for SCINE Chemoton
scine-heron
Graphical user interface for SCINE
scine-chemoton
Software driving the automated exploration of chemical reaction networks
scine-autocas
Automated active space selection quantum chemical software
scine-art
Automated Reaction Templates
scine-xtb-wrapper
A wrapper for xtb
scine-utilities
Utilities used in all SCINE modules
scine-swoose
Library for self-parametrizing system-focused atomistic models and QM/MM calculations
scine-sparrow
Open source semi-empirical quantum chemistry code
scine-serenity-wrapper
A wrapper for Serenity
scine-readuct
Open source quantum chemistry library
scine-molassembler
Inorganic molecular graph interpretation, modification and conformer generation
scine-kinetx
Kinetic Modelling of Reaction Networks
scine-database
SCINE database utilities for chemical reaction networks
core-optimizer
Continual Resilient (CoRe) optimizer for PyTorch
