materialscience

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MehrdadJalali-AI / InverseLinkPredcition

Computationally characterizing Metal-Organic Frameworks (MOFs) via graph sparsification with Inverse Link Prediction using GCNs

cheminformatics gcn sparsification computationalchemistry mofgalaxynet graphsparsification inverselinkprediction metalorganicframeworks materialscience porelimitingdiameter

Updated Sep 4, 2024
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reyrove / Molecular-Dynamics

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A set of LAMMPS simulations for FCC lattice systems, including copper deposition, metal interactions, and GCMC simulations. Perfect for material science exploration!

lammps moleculardynamics gcmc simulationtools materialscience fccsimulations copperdeposition metalinteractions computationalmaterials atomicsimulations lammpssimulations materialsmodeling physicssimulations sciencesimulations computationalscience

Updated Nov 28, 2024

Gruz2520 / predict_energy_of_mols

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Prediction energy of mols with MEGNet

prediction graph-neural-networks materialscience

Updated Oct 24, 2024
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