Uncertainty quantification (UQ) for Machine-Learning Interatomic Potentials (MLIPs)
☆31Sep 21, 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:
- ☆12Sep 21, 2026Updated 2 weeks ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years ago
- A python library for calculating materials properties from the PES☆157Updated this week
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆56Updated this week
- dataset augmentation for atomistic machine learning☆27Nov 21, 2025Updated 10 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.
- ☆24Mar 18, 2024Updated 2 years ago
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions☆60Sep 26, 2026Updated 2 weeks ago
- Computing representations for atomistic machine learning☆83Oct 1, 2026Updated last week
- Tools for machine learnt interatomic potentials☆51Updated this week
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated 3 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 11 months ago
- Allegro-pol extends the Allegro architecture to model the electric response of materials☆41May 30, 2026Updated 4 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- A foundational potential energy dataset for materials☆61Aug 4, 2026Updated 2 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Library for Crystal Symmetry in Rust☆84Updated this week
- SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ord…☆15Feb 16, 2026Updated 7 months ago
- ☆140May 3, 2026Updated 5 months ago
- ☆18Jul 29, 2024Updated 2 years ago
- Reproduction of CGCNN for predicting material properties☆29Sep 11, 2026Updated 3 weeks ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- ML potentials via transfer learning☆30Updated this week
- ☆18Feb 26, 2026Updated 7 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 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.
- ☆17Jul 23, 2026Updated 2 months ago
- Automation software for calculating anharmonic phonon properties☆29Aug 19, 2026Updated last month
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 10 months ago
- Automated Complex Generator☆16Dec 16, 2024Updated last year
- Integrating AtomisticSkills into Agentic IDEs (Cursor, Claude Code, Codex, Google Antigravity, Hermes Agent, etc)☆176Updated this week
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆98Aug 27, 2026Updated last month
- A cellular automaton for simulation solid state reactions☆20Sep 14, 2026Updated 3 weeks ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆45May 28, 2026Updated 4 months ago
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆34Updated this week
- 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.
- ☆28Aug 20, 2025Updated last year
- Depiction of Potential Energy Surfaces☆18Aug 23, 2026Updated last month
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆108Aug 25, 2026Updated last month
- ☆62Sep 16, 2026Updated 3 weeks ago
- Automated creation and manipulation of chemical reaction networks (CRNs) in heterogeneous catalysis, powered by state-of-the-art ML evalu…☆90Sep 28, 2026Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆67Apr 1, 2026Updated 6 months ago
- Phonons from ML force fields☆24Mar 22, 2026Updated 6 months ago