gelzinyte Goto Github PK
Type: User
gelzinyte's Projects
ace1docs.jl
User Documentation for ACEsuit
ace1pack.jl
A complete pack of cards, all aces
acebase.jl
Shared definitions for ACE + JuLIP + friends
acedata
aceinterfaces
comp6
COMP6 Benchmark dataset for ML potentials
gap
icoloscommunity
Repository contains jupyter notebooks illustrating the use of the Icolos workflow manager
lammps
Public development project of the LAMMPS MD software package
mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
ops_tutorial
Introductory tutorial on TPS, committor analysis, and (MS)TIS with OpenPathSampling
pyjulip
pyjulip
quip
libAtoms/QUIP molecular dynamics framework: http://www.libatoms.org
scripties
everyday utility scripts
streamlit-example
Example Streamlit app that you can fork to test out share.streamlit.io
util
Little command line scripts
workflow
python workflow toolkit
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