Lars Schaaf's repositories
Guaranteed-Non-Local-Molecular-Dataset
A dataset for benchmarking non-local capabilities of geometric machine learning models.
Language:Python000
ase
Atomic Simulation Environment - mirrored from https://gitlab.com/ase/ase
Language:PythonNOASSERTION000
ase-espresso
ase interface for Quantum Espresso
Language:PythonNOASSERTION000
IPSuite
Machine Learned Interatomic Potential Tools
Language:PythonEPL-2.0000
mace
MACE implementation in PyTorch
Language:PythonNOASSERTION000
mess
MESS: Modern Electronic Structure Simulations
Language:PythonMIT000
resources
The default repo for wiki and issues relating to the AI4ER CDT
Language:Shell000
summit
Optimising chemical reactions using machine learning
Language:Jupyter NotebookMIT000
Language:Jupyter Notebook000
workflow
python workflow toolkit
Language:Python000