Code Monkey home page Code Monkey logo

gcnenergy's Introduction

GCN Energy

PBE energy & Bandgap Prediction by GCN models (Train from QMOF Database)

Requires Python 3.9 Zenodo MIT Gmail Linux Windows

Installation

Download

git clone https://github.com/sxm13/GCNEnergy.git
cd GCNEnergy
pip install -r requirements.txt

Energy Prediction

python GCNEnergy.py folder-name[path]
  • folder-name: relative path to a folder with cif files without partial atomic charges

Reference

If you use GCN Energy, please consider citing this paper:

@article{,
    title={PACMAN: A Robust Partial Atomic Charge Predicter for Nanoporous Materials based on Crystal Graph Convolution Network},
    DOI={10.1021/acs.jctc.4c00434},
    journal={Journal of Chemical Theory and Computation},
    author={Zhao, Guobin and Chung, Yongchul},
    year={2024}
}

gcnenergy's People

Contributors

sxm13 avatar

Watchers

avatar

Recommend Projects

  • React photo React

    A declarative, efficient, and flexible JavaScript library for building user interfaces.

  • Vue.js photo Vue.js

    🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.

  • Typescript photo Typescript

    TypeScript is a superset of JavaScript that compiles to clean JavaScript output.

  • TensorFlow photo TensorFlow

    An Open Source Machine Learning Framework for Everyone

  • Django photo Django

    The Web framework for perfectionists with deadlines.

  • D3 photo D3

    Bring data to life with SVG, Canvas and HTML. 📊📈🎉

Recommend Topics

  • javascript

    JavaScript (JS) is a lightweight interpreted programming language with first-class functions.

  • web

    Some thing interesting about web. New door for the world.

  • server

    A server is a program made to process requests and deliver data to clients.

  • Machine learning

    Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.

  • Game

    Some thing interesting about game, make everyone happy.

Recommend Org

  • Facebook photo Facebook

    We are working to build community through open source technology. NB: members must have two-factor auth.

  • Microsoft photo Microsoft

    Open source projects and samples from Microsoft.

  • Google photo Google

    Google ❤️ Open Source for everyone.

  • D3 photo D3

    Data-Driven Documents codes.