Popular repositories Loading

1. pythonkachilla_version2 pythonkachilla_version2 Public

   Forked from AammarTufail/pythonkachilla_version2

   This repository contains materials and files for Python ka chilla version 2.0 (version means course ka version not of python)

   Jupyter Notebook

2. molecular-domain-shift-ml molecular-domain-shift-ml Public

   Cross-domain molecular machine learning for electronic property prediction using QM9 and HOPV datasets.

   Jupyter Notebook

3. Quantum-Descriptor-Toolkit Quantum-Descriptor-Toolkit Public

   A Python toolkit for calculating Conceptual DFT descriptors from HOMO and LUMO energies.

   Python

4. MLIP-project MLIP-project Public

   MACE-based machine learning interatomic potential for molecular energy and force prediction

   Jupyter Notebook

5. EnergyMol-MLIP EnergyMol-MLIP Public

   Transferable Equivariant Machine-Learning Interatomic Potentials for Small-Molecule Energy Materials

   Jupyter Notebook