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  1. CLR-for-Li-adsorption-on-regular-Janus-TMDs CLR-for-Li-adsorption-on-regular-Janus-TMDs Public

    This is a cluster-wise linear regression (CLR) machine learning model to predict the adsorption energies of Li on 2D materials. The dataset contains 75 examples of Li adsorption on top of regular a…

    Jupyter Notebook 2 1

  2. NNP-nonstoichiometric-chromium-sulfides NNP-nonstoichiometric-chromium-sulfides Public

    This repository contains the data and codes utilized in this paper "Modeling Chemical Exfoliation of Non-van der Waals Chromium Sulfides by Machine Learning Interatomic Potentials and Monte Carlo S…

    Jupyter Notebook 1

  3. SpinMCPack SpinMCPack Public

    This software package implements a Monte Carlo simulation for spin systems. It takes the Heisenberg Hamiltonian parameters and the model type ('Ising', 'XY', or '3D') as input, producing the relaxe…

    2

  4. GNN-frequency-dependent-optical-properties GNN-frequency-dependent-optical-properties Public

    Use GNNs to predict the frequency-dependent dielectric function from crystal structures.

    Jupyter Notebook 1