PyTorch/PyG implementation of M3GNet
☆11Sep 11, 2023Updated 2 years ago
Alternatives and similar repositories for torch-m3gnet
Users that are interested in torch-m3gnet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Visualization for TRI materials network data☆17Jul 18, 2023Updated 2 years ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 6 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- ☆18Sep 12, 2023Updated 2 years ago
- NequIP extension package that adapts the Allegro equivariant GNN architecture to predict the electric response of materials☆37Mar 19, 2026Updated last month
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Jun 5, 2023Updated 2 years ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆20Nov 20, 2024Updated last year
- Software for evaluating pareto-optimal synthesis pathways☆24Jun 10, 2024Updated last year
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆16Dec 19, 2025Updated 4 months ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆98Sep 20, 2025Updated 7 months ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆31Apr 7, 2026Updated 3 weeks ago
- Analyse molecular dynamics simulations of solid-state ion transport by assigning mobile ions to discrete sites☆18Mar 27, 2026Updated last month
- OPUS-Rota4: A Gradient-Based Protein Side-Chain Modeling Framework Assisted by Deep Learning-Based Predictors☆10Apr 14, 2022Updated 4 years ago
- dataset augmentation for atomistic machine learning☆24Nov 21, 2025Updated 5 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- The PyTorch implementation of ML framework for predicting band structure, taking an example of graphene nanoribbon systems.☆12Oct 6, 2022Updated 3 years ago
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Jul 22, 2024Updated last year
- Primer of crystal symmetry and space group☆17Jan 7, 2026Updated 3 months ago
- Topological analysis for Li local space, site, pathway in crystal structures☆14Jan 21, 2020Updated 6 years ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials