Open-source alternatives to Dftio

This repository serves as a comprehensive research platform and toolkit for advancing machine learning, quantum computing, and large-scale scientific data analysis. It provides foundational frameworks for developing complex algorithmic systems, offering the necessary infrastructure for distributed training, computational graph execution, and high-performance model development. The project distinguishes itself by integrating specialized research domains with robust, privacy-preserving methodologies. It supports diverse scientific discovery through tools for quantum simulation, physics-informed

scdp is a codebase for training charge density prediction models described in the paper:

experimental](https://img.shields.io/badge/lifecycle-experimental-orange.svg)](https://lifecycle.r-lib.org/articles/stages.html#experimental) Q-stack

MALA (Materials Learning Algorithms) is a data-driven framework to generate surrogate models of density functional theory calculations based on machine learning. Its purpose is to enable multiscale modeling by bypassing computationally expensive steps in state-of-the-art density functional…

CiderPress: Machine Learned Exchange-Correlation Functionals

Getting Started with HamGNN: Online Documentation