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Demonstration of various ML-based XC functionals

This repository contains the .ptc model files for the NNLDA, NNGGA, and NNGGA-UEG XC functionals (see models/ directory). It also contains straightforward demonstration on how to use the files. The demo/demo_NNLDA.py provides the demonstration on how to use the NNLDA functional. The demo/demo_NNGGA.py provides the demonstration for both NNGGA and NNGGA-UEG functionals (one only needs to supply the appropriate .ptc file for NNGGA and NNGGA-UEG inside it). The bench directory contains aggregated benchmarks for the NN-based functionals.

Requirements

  1. Numpy
  2. Torch
  3. Libxc with python bindings (https://libxc.gitlab.io/installation/)