Uncertainty quantification (UQ) for Machine-Learning Interatomic Potentials (MLIPs)
☆27May 14, 2026Updated 3 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☆57Updated this week
- dataset augmentation for atomistic machine learning☆24Nov 21, 2025Updated 6 months ago
- ☆12Apr 14, 2026Updated last month
- 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
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆49Updated this week
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆30May 26, 2026Updated last week
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 7 months ago
- ☆15Sep 20, 2024Updated last year
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆29Updated this week
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆37Jun 2, 2026Updated last week
- ☆24Jan 5, 2026Updated 5 months ago
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions☆55Apr 19, 2026Updated last month
- ☆25Aug 20, 2025Updated 9 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 6 months ago
- Flow matching for accelerated simulation of atomic transport☆66Oct 17, 2025Updated 7 months ago
- ☆20May 7, 2024Updated 2 years 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…☆98Nov 11, 2025Updated 6 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 10 months ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆25Apr 17, 2025Updated last year
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Allegro-pol extends the Allegro architecture to model the electric response of materials☆38May 30, 2026Updated last week
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 8 months ago
- ☆33May 19, 2026Updated 2 weeks ago
- Computing representations for atomistic machine learning☆81Updated this week
- On Finetuning Tabular Foundation Models Paper Code☆38Sep 3, 2025Updated 9 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆250May 30, 2026Updated last week
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- Reproduction of CGCNN for predicting material properties☆27Jun 1, 2026Updated last week
- ☆41May 8, 2026Updated last month
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- OpenGLaDOS chatbot using the llama3-70b-8192 and llama-3.3-70b-versatile LLMs.☆10Updated this week
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆80Apr 21, 2026Updated last month
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆43May 28, 2026Updated last week
- Jupyter Book source files for 2022 MSD summer research internship.☆14Jul 10, 2023Updated 2 years ago
- ☆29Oct 17, 2024Updated last year
- SPACE: STRING proteins as complementary embeddings☆40Apr 10, 2026Updated last month
- Sparse Gaussian Process Potentials☆28May 8, 2026Updated last month