Diego-2504 / CGCNN_tutorialLinks
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:
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆19Updated 3 years ago
- AlphaCrytal: Contact map based deep learning algorithm for crystal structure prediction☆10Updated last year
- ☆24Updated 9 months ago
- MatDeepLearn for DOS prediction☆24Updated 2 years ago
- ☆54Updated 4 years ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆53Updated 3 weeks ago
- Python library for the construction of porous materials using topology and building blocks.☆68Updated last week
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆96Updated 3 weeks ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- ☆77Updated 3 weeks ago
- code package with elemental property dictionary that trains a model based on training dataset and gives prediction on new perovskite comp…☆27Updated 7 years ago
- DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules☆22Updated 5 months ago
- FTCP code☆34Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆57Updated 2 months ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆41Updated 5 months ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆45Updated last week
- ASE interface for fully constant potential with VASP☆34Updated 7 months ago
- A python library for calculating materials properties from the PES☆88Updated this week
- ☆68Updated 2 years ago
- ☆41Updated 6 years ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆40Updated this week
- MACE foundation models (MP, OMAT, Matpes)☆113Updated 2 months ago
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆20Updated last month
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆107Updated 2 months ago
- ☆59Updated 5 months ago
- Defect structure-searching employing chemically-guided bond distortions☆93Updated 3 weeks ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆33Updated 4 months ago
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆53Updated 2 months ago