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1. pantea pantea Public

   A Python library for developing machine learning interatomic potentials, based on JAX.

   Python 6 2

2. raspi-hpc-cluster raspi-hpc-cluster Public

   A repo for setting up a test but scalable HPC cluster using Raspberry Pi.

   Lua 7 2

3. nnp nnp Public

   An experimental C++ implementation of high-dminesional neural network potential (HDNNP) for molecular dynamics simulations.

   C++ 4 1

4. files-h2o-hbn-nnp files-h2o-hbn-nnp Public

   Paper script files: "Insights into water permeation through hBN nanoapillaries by ab initio machine learning molecular dynamics simulations"

   Jupyter Notebook