Diego-2504 / CGCNN_tutorial
Crystal Graph Convolutional Neural Networks tutorial
☆25Updated 2 years ago
Alternatives and similar repositories for CGCNN_tutorial
Users that are interested in CGCNN_tutorial are comparing it to the libraries listed below
Sorting:
- MatDeepLearn for DOS prediction☆24Updated 2 years ago
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆18Updated 3 years ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆52Updated last month
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆29Updated 7 months ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆82Updated last week
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆20Updated 3 weeks ago
- ☆58Updated 5 months ago
- FTCP code☆34Updated last year
- AlphaCrytal: Contact map based deep learning algorithm for crystal structure prediction☆10Updated last year
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆174Updated last week
- Python interface to the SISSO (Sure Independence Screening and Sparsifying Operator) method.☆54Updated last year
- The Bond valence site energy calculator☆10Updated last month
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆27Updated 2 months ago
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆96Updated last week
- A python library for calculating materials properties from the PES☆86Updated this week
- ☆75Updated last week
- ☆24Updated 8 months ago
- ☆41Updated 6 years ago
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆12Updated 7 months ago