Uncertainty quantification (UQ) for Machine-Learning Interatomic Potentials (MLIPs)
☆30Sep 1, 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:
- ☆12Jul 20, 2026Updated 2 months 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☆152Sep 9, 2026Updated last week
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆55Updated this week
- dataset augmentation for atomistic machine learning☆27Nov 21, 2025Updated 9 months ago
- 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.
- ☆24Mar 18, 2024Updated 2 years ago
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions☆60Sep 8, 2026Updated last week
- Computing representations for atomistic machine learning☆83Jul 22, 2026Updated last month
- 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 2 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 3 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☆59Aug 4, 2026Updated last month
- 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.
- Library for Crystal Symmetry in Rust☆81Updated 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 4 months ago
- ☆18Jul 29, 2024Updated 2 years ago
- Reproduction of CGCNN for predicting material properties☆28Sep 11, 2026Updated last week
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- ML potentials via transfer learning☆30Sep 8, 2026Updated last week
- ☆18Feb 26, 2026Updated 6 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- 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.
- ☆17Jul 23, 2026Updated last month
- Automation software for calculating anharmonic phonon properties☆29Aug 19, 2026Updated last month
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 9 months ago
- Automated Complex Generator☆16Dec 16, 2024Updated last year
- Intergrating Atomistic Skills into Agentic IDEs (Cursor, Claude Code, Google Antigravity, OpenClaw, etc)☆172Updated this week
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆98Aug 27, 2026Updated 3 weeks ago
- A cellular automaton for simulation solid state reactions☆20Updated this week
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆45May 28, 2026Updated 3 months ago
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆33Updated this week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆28Aug 20, 2025Updated last year
- Depiction of Potential Energy Surfaces☆18Aug 23, 2026Updated 3 weeks ago
- ☆61Updated this week
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆108Aug 25, 2026Updated 3 weeks ago
- Automated creation and manipulation of chemical reaction networks (CRNs) in heterogeneous catalysis, powered by state-of-the-art ML evalu…☆89Sep 10, 2026Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆67Apr 1, 2026Updated 5 months ago
- Phonons from ML force fields☆24Mar 22, 2026Updated 5 months ago