Popular repositories Loading

1. NNP-nonstoichiometric-chromium-sulfides NNP-nonstoichiometric-chromium-sulfides Public

   Forked from Akram-Ibrahim/NNP-nonstoichiometric-chromium-sulfides

   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

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

   Forked from Akram-Ibrahim/GNN-frequency-dependent-optical-properties

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

   Jupyter Notebook 1

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

   Forked from Akram-Ibrahim/CLR-for-Li-adsorption-on-regular-Janus-TMDs

   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

4. SpinMCPack SpinMCPack Public

   Forked from Akram-Ibrahim/SpinMCPack

   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…

5. MLIP-GrPt_CrystGrow-H2_Sensing MLIP-GrPt_CrystGrow-H2_Sensing Public

   Forked from Akram-Ibrahim/MLIP-GrPt_CrystGrow-H2_Sensing

   Python