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1. g4mp2_ionization_potentials g4mp2_ionization_potentials Public

   ∆-learning models for predicting the ionization energies of molecules at G4MP2-level of accuracy

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2. sqs_substitution_tool sqs_substitution_tool Public

   Python tool for random atomic substitution and SQS generation in MOF-like frameworks

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3. dft2ml_formatter_full dft2ml_formatter_full Public

   Python tool to parse VASP, Gaussian, ORCA, and CP2K outputs into ML-ready formats (JSON, CSV).

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4. HEA_Shuffler HEA_Shuffler Public

   Monte Carlo-based high-entropy alloy substitution tool for generating diverse POSCAR structures with SRO scoring

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5. RamanSpectrumPredictor_QM9 RamanSpectrumPredictor_QM9 Public

   Raman Spectrum Predictor: A machine learning model trained on QM9-like molecules to estimate Raman peak positions near 1600 cm⁻¹. Includes training pipeline, Streamlit UI, and RDKit-based featuriza…

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6. g4mp2-atomization-energy g4mp2-atomization-energy Public

   Forked from globus-labs/g4mp2-atomization-energy

   Models for predicting the atomization energy of molecules at G4MP2-level accuracy

   Jupyter Notebook