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 5 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☆35Mar 19, 2026Updated last week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- 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.☆15Dec 19, 2025Updated 3 months ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆97Sep 20, 2025Updated 6 months ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆11Jan 28, 2026Updated last month
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆30Feb 18, 2026Updated last month
- Analyse molecular dynamics simulations of solid-state ion transport by assigning mobile ions to discrete sites☆18Updated this week
- OPUS-Rota4: A Gradient-Based Protein Side-Chain Modeling Framework Assisted by Deep Learning-Based Predictors☆10Apr 14, 2022Updated 3 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- dataset augmentation for atomistic machine learning☆23Nov 21, 2025Updated 4 months ago
- 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
- Topological analysis for Li local space, site, pathway in crystal structures☆14Jan 21, 2020Updated 6 years ago
- Primer of crystal symmetry and space group☆17Jan 7, 2026Updated 2 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆33Sep 4, 2024Updated last year
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆23Feb 16, 2026Updated last month
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆23Sep 3, 2024Updated last year
- Python package for detecting spin space group on top of spglib☆20Oct 29, 2025Updated 4 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Aug 24, 2025Updated 7 months ago
- ☆43Dec 29, 2023Updated 2 years ago
- Charge equilibration method for crystal structures☆18Dec 16, 2022Updated 3 years ago
- ☆20May 7, 2024Updated last year
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Dec 8, 2020Updated 5 years ago
- ☆22Mar 18, 2024Updated 2 years ago
- Training Neural Network potentials through customizable routines in JAX.☆64Feb 10, 2026Updated last month
- ☆17Mar 24, 2025Updated last year
- Tutorial to learn basic features of atomate2☆15Sep 17, 2024Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Generate symmetrized force constants☆27Mar 17, 2026Updated last week
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16May 20, 2024Updated last year
- Slurm Dashboard VSCode extension☆26Mar 10, 2025Updated last year
- Cross-platform Optimizer for ML Interatomic Potentials☆24Aug 31, 2025Updated 6 months ago
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆38Updated this week
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 3 years ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Jun 1, 2024Updated last year