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1. ALMO_EDA ALMO_EDA Public

   A PyTorch-based neural network designed to predict electron delocalization energies of water molecules

   Jupyter Notebook

2. mala mala Public

   Forked from RandomDefaultUser/mala

   Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.

   Python

3. FLAME FLAME Public

   Fully loaded atomistic modeling environment

   Fortran 1

4. aiida-datagen aiida-datagen Public

   Forked from hmhoseini/aiida-datagen

   AiiDA Plugin for training data generation

   Python