Diego-2504 / CGCNN_tutorial
Crystal Graph Convolutional Neural Networks tutorial
☆21Updated last year
Related projects ⓘ
Alternatives and complementary repositories for CGCNN_tutorial
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆26Updated last week
- Machine Learning Interatomic Potential Predictions☆86Updated 9 months ago
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆15Updated 3 years ago
- ☆15Updated 3 years ago
- Composition-Conditioned Crystal GAN pytorch code☆41Updated 2 years ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆30Updated 4 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆133Updated this week
- Python library for the construction of porous materials using topology and building blocks.☆57Updated 3 months ago
- Heat capacity predictor for porous materials☆13Updated 5 months ago
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆42Updated last year
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆37Updated last year
- scripts to load all data from ICSD, Materials Project, and OQMD☆51Updated 2 years ago
- ☆22Updated 3 months ago
- ☆48Updated 3 years ago
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT☆76Updated this week
- ☆46Updated 3 weeks ago
- Active Learning for Machine Learning Potentials☆45Updated 6 months ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆41Updated 5 months ago
- ☆55Updated 6 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆19Updated 5 months ago
- Python interface to the SISSO (Sure Independence Screening and Sparsifying Operator) method.☆52Updated 6 months ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 3 years ago
- Defect structure-searching employing chemically-guided bond distortions☆82Updated 2 weeks ago
- ☆39Updated 6 years ago
- FTCP code☆31Updated last year
- updated constant potential plugin for LAMMPS☆36Updated last year
- Crystal graph convolutional neural networks for predicting material properties.☆31Updated 2 years ago
- A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w☆61Updated last month
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 2 years ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆24Updated 4 years ago