usccolumbia / materialsUQLinks
Uncertainty Quantification for Materials Property Prediction: a Benchmark Study
☆17Updated last year
Alternatives and similar repositories for materialsUQ
Users that are interested in materialsUQ are comparing it to the libraries listed below
Sorting:
- ☆12Updated 5 years ago
- A program to automatically generate volcano plots for catalysis.☆15Updated last year
- Bayesian Optimization with multiple tiers of objectives, which can flexibly depend on model inputs and outputs☆11Updated 3 months ago
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆22Updated 2 years ago
- Helpers for working with pymatgen structure graphs.☆12Updated 10 months ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Updated 5 years ago
- ☆12Updated last year
- Distributed representations of atoms, inspired by the Skip-gram model☆26Updated 2 years ago
- ☆27Updated last year
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆16Updated last month
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 3 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated last year
- A brain for self-driving laboratories☆45Updated 6 months ago
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆41Updated 8 months ago
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆19Updated last year
- An overview over chemical datasets and where to find them☆17Updated 2 years ago
- ☆34Updated 2 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆22Updated last week
- ChemDataWriter is a transformer-based library for automatically generating research books in the chemistry area.☆14Updated 2 years ago
- Bayesian optimization for chemistry☆18Updated last year
- Design space subset estimation using Bayesian algorithm execution with sklearn GP models☆25Updated last year
- ☆11Updated 2 months ago
- ☆16Updated 3 years ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆22Updated last year
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Updated 3 months ago
- Input script for Monte Carlo (GCMC) simulations☆20Updated last year
- ☆10Updated 6 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated last year
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Updated 9 months ago
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆11Updated 6 months ago