Uncertainty quantification (UQ) for Machine-Learning Interatomic Potentials (MLIPs)
☆30Jun 9, 2026Updated last month
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:
- ☆12Updated this week
- A python library for calculating materials properties from the PES☆148Updated this week
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆54Updated this week
- dataset augmentation for atomistic machine learning☆25Nov 21, 2025Updated 8 months ago
- ☆23Mar 18, 2024Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions☆56Jun 25, 2026Updated 3 weeks ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Jun 5, 2023Updated 3 years ago
- Computing representations for atomistic machine learning☆82Jun 25, 2026Updated 3 weeks ago
- Tools for machine learnt interatomic potentials☆49Updated this week
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated 2 weeks ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 9 months ago
- Allegro-pol extends the Allegro architecture to model the electric response of materials☆39May 30, 2026Updated last month
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Jul 13, 2026Updated last week
- A foundational potential energy dataset for materials☆57Jul 1, 2026Updated 3 weeks 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☆76Updated 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 5 months ago
- ☆137May 3, 2026Updated 2 months ago
- ☆18Jul 29, 2024Updated last year
- Reproduction of CGCNN for predicting material properties☆27Jul 7, 2026Updated 2 weeks ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- ML potentials via transfer learning☆29Updated this week
- ☆18Feb 26, 2026Updated 4 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- 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.
- ☆17Jun 9, 2026Updated last month
- Intergrating Atomistic Skills into Agentic IDEs (Cursor, Claude Code, Google Antigravity, OpenClaw, etc)☆134Jul 14, 2026Updated last week
- Automation software for calculating anharmonic phonon properties☆27Jul 3, 2026Updated 2 weeks ago
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 7 months ago
- Automated Complex Generator☆15Dec 16, 2024Updated last year
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆97Jul 1, 2026Updated 2 weeks ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44May 28, 2026Updated last month
- A cellular automaton for simulation solid state reactions☆17Jul 13, 2026Updated last week
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆29Jun 8, 2026Updated last month
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- ☆26Aug 20, 2025Updated 11 months ago
- Depiction of Potential Energy Surfaces☆18Oct 1, 2025Updated 9 months ago
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆107Mar 11, 2026Updated 4 months ago
- ☆57Jun 16, 2026Updated last month
- Automated creation and manipulation of chemical reaction networks (CRNs) in heterogeneous catalysis, powered by state-of-the-art ML evalu…☆87Jul 7, 2026Updated 2 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆63Apr 1, 2026Updated 3 months ago
- Phonons from ML force fields☆24Mar 22, 2026Updated 3 months ago