Get prediction intervals, confidence intervals, and parameter uncertainties for various machine learning models
☆19Feb 9, 2026Updated 3 weeks ago
Alternatives and similar repositories for ml_uncertainty
Users that are interested in ml_uncertainty are comparing it to the libraries listed below
Sorting:
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 6 months ago
- ☆11Sep 1, 2025Updated 6 months ago
- CrysText: A Generative AI Approach for Text-Conditioned Crystal Structure Generation using LLM☆16Nov 3, 2025Updated 4 months ago
- Phonons from ML force fields☆23Jul 7, 2025Updated 7 months ago
- Reproduction of CGCNN for predicting material properties☆23Feb 2, 2026Updated last month
- ML potentials via transfer learning☆24Feb 11, 2026Updated 3 weeks ago
- Machine Learned Interatomic Potential Tools☆24Feb 23, 2026Updated last week
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆23Mar 7, 2025Updated 11 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated last month
- Universal Ensemble-Embedding Graph Neural Network for Direct Prediction of Optical Spectra from Crystal Structures☆33Dec 19, 2024Updated last year
- Grand canonical optimization of grain boundary phases.☆32May 9, 2025Updated 9 months ago
- A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility in pure Python.☆34Jan 22, 2026Updated last month
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33Feb 6, 2026Updated 3 weeks ago
- post-processing package that performs analysis of structural, transport, and thermodynamic properties from ab initio molecular dynamics s…☆12Jan 9, 2026Updated last month
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆61Nov 7, 2025Updated 3 months ago
- Tools for machine learnt interatomic potentials☆44Feb 21, 2026Updated last week
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆28Nov 20, 2025Updated 3 months ago
- A unified package for post-processing optical properties of point defects from first principles calculation.☆11Nov 10, 2025Updated 3 months ago
- This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz out…☆11Oct 11, 2021Updated 4 years ago
- A tool for constructing accurate machine learning force fields in moir\'e systems☆15Feb 12, 2026Updated 2 weeks ago
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆10Sep 23, 2024Updated last year
- This program converts Standardised Precipitation-Evapotranspiration Index (SPEI) data from the netcdf format to csv and Excel formats.☆11Jun 5, 2024Updated last year
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆64Feb 25, 2026Updated last week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Jan 28, 2026Updated last month
- ☆47Jun 30, 2025Updated 8 months ago
- ☆13Dec 14, 2024Updated last year
- ☆12Apr 9, 2025Updated 10 months ago
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆25Jan 20, 2026Updated last month
- ☆22Apr 15, 2025Updated 10 months ago
- ☆11Nov 20, 2025Updated 3 months ago
- ☆14Jul 13, 2025Updated 7 months ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- Utility scripts and programs for VASP calculations☆20Feb 16, 2026Updated 2 weeks ago
- Python package for Moiré EXciton calculations☆12Aug 22, 2025Updated 6 months ago
- Machine learning guided optimal composition selection for high strength Niobium alloy☆11May 30, 2023Updated 2 years ago
- ☆120Feb 10, 2026Updated 3 weeks ago
- Code for automated fitting of machine learned interatomic potentials.☆138Updated this week
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆13Sep 22, 2025Updated 5 months ago
- Calculation of vibrational spectra with quantum nuclear motion☆12Sep 18, 2024Updated last year