Pinned Repositories
aseMolec
dataTransferabilityMLIP
EC-EMC_densities_MLIP
EC-EMC_diffusion_DFT-MLIP-Data_comparison
elec-chem-dev
Construct atomistic models of batteries, fuell cells, capacitors.
FUSE2024
A preview of the research project proposed for FUSE 2024 at Newcastle.
IntraInterPrecon
SEC
Package can be used to classify and characterize solvation environments based on all-atom MD simulations.
Tutorials
Collection of Tutorials on Machine Learning Interatomic Potentials
zenodo-explorer
Thin package for accessing the 'Exploratory testbed for MLIPs' Zenodo community
imagdau's Repositories
imagdau/aseMolec
imagdau/SEC
Package can be used to classify and characterize solvation environments based on all-atom MD simulations.
imagdau/dataTransferabilityMLIP
imagdau/EC-EMC_densities_MLIP
imagdau/EC-EMC_diffusion_DFT-MLIP-Data_comparison
imagdau/elec-chem-dev
Construct atomistic models of batteries, fuell cells, capacitors.
imagdau/FUSE2024
A preview of the research project proposed for FUSE 2024 at Newcastle.
imagdau/IntraInterPrecon
imagdau/Octave-Lammps
imagdau/zenodo-explorer
Thin package for accessing the 'Exploratory testbed for MLIPs' Zenodo community
imagdau/e3_diffusion_for_molecules
imagdau/echem
eChem: Jupyter book on theoretical chemistry
imagdau/lammps
Public development project of the LAMMPS MD software package
imagdau/MLanalysis
imagdau/open3spn2
An implementation of the 3SPN2 and 3SPN2.C coarse-grained DNA forcefields in OpenMM