akram-ibrahim Goto Github PK

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Name: Akram Ibrahim

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Akram Ibrahim's Projects

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 and Janus transition metal dichalcogenides (TMDs) at 4 different concentrations.

gnn-frequency-dependent-optical-properties

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

kmclib

A kinetic Monte Carlo Python/C++ library.

maml

Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

n2p2

n2p2 - A Neural Network Potential Package

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 Simulations".

pi_megnet_dielectric

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

spinmc

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 relaxed spin configurations across a specified temperature range and relevant average magnetic properties as output.

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