# A fully differentiable framework for training proxy Exchange Correlation Functionals for periodic systems

arXiv: https://arxiv.org/abs/2602.15923 · HTML: https://mlsanity.com/paper/2602.15923/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 3 of its 9 references that are in the map.
- First posted on arXiv 17 Feb 2026.

## Builds on (most cited first, 3 of 3)

- [Kohn-Sham equations as regularizer: building prior knowledge into machine-learned physics](https://mlsanity.com/paper/2009.08551/) (2020)
- [Learning the exchange-correlation functional from nature with fully differentiable density functional theory](https://mlsanity.com/paper/2102.04229/) (2021)
- [Open Source Infrastructure for Differentiable Density Functional Theory](https://mlsanity.com/paper/2309.15985/) (2023)

## Abstract (arXiv)

Density Functional Theory (DFT) is widely used for first-principles simulations in chemistry and materials science, but its computational cost remains a key limitation for large systems. Motivated by recent advances in ML-based exchange-correlation (XC) functionals, this paper introduces a differentiable framework that integrates machine learning models into density functional theory (DFT) for solids and other periodic systems. The framework defines a clean API for neural network models that can act as drop in replacements for conventional exchange-correlation (XC) functionals and enables gradients to flow through the full self-consistent DFT workflow. The framework is implemented in Python using a PyTorch backend, making it fully differentiable and easy to use with standard deep learning tools. We integrate the implementation with the DeepChem library to promote the reuse of established models and to lower the barrier for experimentation. In initial benchmarks against established electronic structure packages (GPAW and PySCF), our models achieve relative errors on the order of 5-10%.