Pinned Loading

1. MBDF MBDF Public

   Script for generating the Many Body Distribution Functionals and Density of Functionals representations

   Python 14

2. cMBDF cMBDF Public

   convolutional MBDF via fast fourier transforms

   Python 9 1

3. QMLwrap QMLwrap Public

   Scripts for generating molecular representations and applying Kernel Ridge Regression models

   Python 2 1

4. nLanE-DH nLanE-DH Public

   Non-linear and non-empirical double hybrid density functional

   Python 1

5. HDNN_cMBDF HDNN_cMBDF Public

   High Dimensional atomic Neural Network for use with the cMBDF representation

   Python

6. VQM24 VQM24 Public

   Tools used for generating and analyzing the VQM24 dataset including the Graph Neural Network and Kernel Ridge Regression models

   Python 2 1