Lactoria-cornuta

Pinned Repositories

emle-engine
An engine for electrostatic ML embedding for multiscale modelling.
Language:Python00
emle_training
Supporting Information for "electrostatic embedding of machine learning potentials"
Language:Jupyter Notebook00
ParmEd
Parameter/topology editor and molecular simulator
Language:Python398149
ash
ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.
Language:Python6313
sire
Sire Molecular Simulations Framework
Language:C++4211
emle-engine
An engine for electrostatic ML embedding for multiscale modelling.
Language:Python133

Lactoria-cornuta's Repositories

Lactoria-cornuta/emle-engine
An engine for electrostatic ML embedding for multiscale modelling.
Lactoria-cornuta/emle_training
Supporting Information for "electrostatic embedding of machine learning potentials"