a-ws-m / unlockNNView external linksLinks
A Python package for adding uncertainties to neural network models of chemical systems.
☆26Jul 5, 2022Updated 3 years ago
Alternatives and similar repositories for unlockNN
Users that are interested in unlockNN are comparing it to the libraries listed below
Sorting:
- Predict materials properties using only the composition information!☆17Jun 4, 2025Updated 8 months ago
- Software for evaluating pareto-optimal synthesis pathways☆24Jun 10, 2024Updated last year
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Dec 8, 2020Updated 5 years ago
- Agent-based sequential learning software for materials discovery☆62Feb 7, 2024Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 2 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Nov 18, 2024Updated last year
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆34Feb 1, 2026Updated 2 weeks ago
- ☆28Nov 4, 2024Updated last year
- Graph neural network for predicting energy of known and hypothetical crystal structures☆10Jan 26, 2022Updated 4 years ago
- A graph database tool for experimental data in materials science and chemistry.☆19Jan 7, 2025Updated last year
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆91Jan 19, 2026Updated 3 weeks ago
- Python package to analyse the structural dynamics of perovskites☆48Jan 14, 2026Updated last month
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Apr 8, 2024Updated last year
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated last year
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Feb 2, 2026Updated last week
- Draft for my book about implementing density functional theory☆20Apr 2, 2025Updated 10 months ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆21Nov 20, 2024Updated last year
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44Jan 28, 2026Updated 2 weeks ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 5 months ago
- Illustrating how to publish battery data☆13May 27, 2025Updated 8 months ago
- ☆21Jan 25, 2023Updated 3 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆21Dec 2, 2025Updated 2 months ago
- Python package to aid materials design and informatics☆129Feb 2, 2026Updated last week
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆22Mar 3, 2023Updated 2 years ago
- Simmate is a full-stack framework for chemistry research.☆36Updated this week
- Python binding for Citrine's GEMD data model☆13Oct 2, 2025Updated 4 months ago
- An attention-based deep neural network for thermoelectric transport properties☆17Apr 5, 2023Updated 2 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated last year
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆73Feb 28, 2024Updated last year
- Create new MOFs by combining generative AI and simulation on HPC☆27Sep 30, 2025Updated 4 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Jan 26, 2026Updated 2 weeks ago
- Distributed representations of atoms, inspired by the Skip-gram model☆27Jul 16, 2023Updated 2 years ago
- Chemoinformatics toolkit with support for inorganic molecules☆44Oct 9, 2025Updated 4 months ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Jan 27, 2025Updated last year
- RAGSkeleton: A foundational, modular framework for building customizable Retrieval-Augmented Generation (RAG) systems across any domain.☆14Jun 24, 2025Updated 7 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆15Dec 19, 2025Updated last month