Pinned Repositories
abcd
ase
Atomic Simulation Environment - mirrored from https://gitlab.com/ase/ase
ase-espresso
ase interface for Quantum Espresso
Guaranteed-Non-Local-Molecular-Dataset
A dataset for benchmarking non-local capabilities of geometric machine learning models.
IPSuite
Machine Learned Interatomic Potential Tools
mace
MACE implementation in PyTorch
mess
MESS: Modern Electronic Structure Simulations
resources
The default repo for wiki and issues relating to the AI4ER CDT
summit
Optimising chemical reactions using machine learning
testing-framework
LarsSchaaf's Repositories
LarsSchaaf/Guaranteed-Non-Local-Molecular-Dataset
A dataset for benchmarking non-local capabilities of geometric machine learning models.
LarsSchaaf/abcd
LarsSchaaf/ase
Atomic Simulation Environment - mirrored from https://gitlab.com/ase/ase
LarsSchaaf/ase-espresso
ase interface for Quantum Espresso
LarsSchaaf/IPSuite
Machine Learned Interatomic Potential Tools
LarsSchaaf/mace
MACE implementation in PyTorch
LarsSchaaf/mess
MESS: Modern Electronic Structure Simulations
LarsSchaaf/resources
The default repo for wiki and issues relating to the AI4ER CDT
LarsSchaaf/summit
Optimising chemical reactions using machine learning
LarsSchaaf/testing-framework
LarsSchaaf/workflow
python workflow toolkit