Fung-Lab / MatDeepLearnLinks
MatDeepLearn, package for graph neural networks in materials chemistry
☆196Updated 2 years ago
Alternatives and similar repositories for MatDeepLearn
Users that are interested in MatDeepLearn are comparing it to the libraries listed below
Sorting:
- Predict materials properties using only the composition information!☆109Updated 2 years ago
- Matbench: Benchmarks for materials science property prediction☆166Updated last year
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- Workflow for creating and analyzing the Open Catalyst Dataset☆112Updated 7 months ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆148Updated 3 months ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆124Updated 8 months ago
- Scalable graph neural networks for materials property prediction☆62Updated last year
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆278Updated 3 weeks ago
- ☆33Updated last year
- Universal Transfer Learning in Porous Materials, including MOFs.☆109Updated last year
- FTCP code☆35Updated last year
- molSimplify code☆195Updated 2 weeks ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆81Updated 3 years ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- A collection of Nerual Network Models for chemistry☆157Updated this week
- A repository for implementing graph network models based on atomic structures.☆93Updated last year
- Crystal graph convolutional neural networks for predicting material properties.☆35Updated 2 years ago
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆116Updated 5 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆149Updated last year
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆187Updated last week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆194Updated last week
- A benchmark dataset for polymer informatics.☆77Updated 4 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆78Updated 3 years ago
- Pytorch Repository for our work: Graph convolutional neural networks with global attention for improved materials property prediction☆82Updated 9 months ago
- MACE foundation models (MP, OMAT, Matpes)☆146Updated last week
- ☆26Updated last year
- Graph deep learning library for materials☆420Updated this week
- Zeolite GAN☆22Updated 5 years ago
- Python library for the construction of porous materials using topology and building blocks.☆73Updated 3 months ago
- Crystal Edge Graph Attention Neural Network☆23Updated last year