imagdau Goto Github PK
Type: User
imagdau's Projects
asemolec
datatransferabilitymlip
e3_diffusion_for_molecules
ec-emc_densities_mlip
ec-emc_diffusion_dft-mlip-data_comparison
echem
eChem: Jupyter book on theoretical chemistry
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
lammps
Public development project of the LAMMPS MD software package
mlanalysis
octave-lammps
open3spn2
An implementation of the 3SPN2 and 3SPN2.C coarse-grained DNA forcefields in OpenMM
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
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