Uncertainty quantification (UQ) for Machine-Learning Interatomic Potentials (MLIPs)
☆28Jun 9, 2026Updated 2 weeks ago
Alternatives and similar repositories for UQ-MLIP
Users that are interested in UQ-MLIP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A foundational potential energy dataset for materials☆57Jun 17, 2026Updated last week
- dataset augmentation for atomistic machine learning☆25Nov 21, 2025Updated 7 months ago
- ☆12Updated this week
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Jun 5, 2023Updated 3 years ago
- ☆14Mar 3, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆51Updated this week
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆29Jun 8, 2026Updated 3 weeks ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 8 months ago
- ☆16Sep 20, 2024Updated last year
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆29Jun 17, 2026Updated last week
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆38Jun 2, 2026Updated 3 weeks ago
- ☆24Jan 5, 2026Updated 5 months ago
- ☆26Aug 20, 2025Updated 10 months ago
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions☆55Updated this week
- 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.
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 7 months ago
- ☆20May 7, 2024Updated 2 years ago
- Flow matching for accelerated simulation of atomic transport☆67Oct 17, 2025Updated 8 months ago
- The materials for the Spring Mathematics in Materials course at the UTK MSE☆50May 21, 2024Updated 2 years ago
- [EMNLP '25] A web app and Python API for multi-modal RAG framework to ground LLMs on high-fidelity materials informatics. An agentic mate…☆99Nov 11, 2025Updated 7 months ago
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆40Updated this week
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆33Jul 28, 2025Updated 11 months ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆25Apr 17, 2025Updated 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.
- Allegro-pol extends the Allegro architecture to model the electric response of materials☆38May 30, 2026Updated 3 weeks ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 9 months ago
- ☆34May 19, 2026Updated last month
- Computing representations for atomistic machine learning☆82Updated this week
- On Finetuning Tabular Foundation Models Paper Code☆41Sep 3, 2025Updated 9 months ago
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆252Updated this week
- Reproduction of CGCNN for predicting material properties☆27Jun 11, 2026Updated 2 weeks ago
- ☆42May 8, 2026Updated last month
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- OpenGLaDOS chatbot using the llama3-70b-8192 and llama-3.3-70b-versatile LLMs.☆10Jun 14, 2026Updated 2 weeks ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆82Jun 8, 2026Updated 2 weeks ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆43May 28, 2026Updated last month
- Jupyter Book source files for 2022 MSD summer research internship.☆14Jul 10, 2023Updated 2 years ago
- SPACE: STRING proteins as complementary embeddings☆40Apr 10, 2026Updated 2 months ago
- ☆29Oct 17, 2024Updated last year
- Sparse Gaussian Process Potentials☆28May 8, 2026Updated last month