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1. ALMO_EDA ALMO_EDA Public

   This repository contains a PyTorch-based neural network designed to predict electron delocalization energies of water molecules. By leveraging chemical descriptors (SOAP) as inputs, the model bypas…

   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