pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing data relevant to these systems.
☆19Apr 24, 2026Updated 2 months ago
Alternatives and similar repositories for pymatgen-analysis-alloys
Users that are interested in pymatgen-analysis-alloys are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 6 months ago
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆28May 25, 2023Updated 3 years ago
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆52Updated this week
- Band structure unfolding made easy!☆67Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- A general parser for VASP☆15Jun 30, 2026Updated last week
- Distributed representations of atoms, inspired by the Skip-gram model☆28Jul 16, 2023Updated 2 years ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆22Jun 28, 2024Updated 2 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆17Dec 19, 2025Updated 6 months ago
- DeepH-dock seamlessly integrates deep learning with first-principles calculations. It serves as a modular and extensible bridge, function…☆37Updated this week
- Suite of Python scripts for Perturbo testing and postprocessing☆17Oct 2, 2025Updated 9 months ago
- Feynman's variational path-integral model for the Fröhlich polaron. Calculates temperature dependent polaron mobilities, and other polaro…☆34May 27, 2026Updated last month
- Platform for materials scientists to contribute and disseminate their materials data through Materials Project☆39Jul 1, 2026Updated last week
- 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.
- Defect analysis modules for pymatgen☆67Jun 29, 2026Updated last week
- ☆23Jun 2, 2024Updated 2 years ago
- Python package to analyse electron density & electrostatic potential grids☆91Jan 10, 2026Updated 5 months ago
- Spring 2024 - Data Science and Machine Learning in Chemical Engineering☆12Feb 14, 2024Updated 2 years ago
- Structural constraint integration in a generative model for the discovery of quantum materials☆33Oct 2, 2025Updated 9 months ago
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- Tools for machine learnt interatomic potentials☆49Apr 27, 2026Updated 2 months ago
- Porosity analysis tool☆19Oct 22, 2021Updated 4 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A collection of files related to machine learning force fields☆24Oct 25, 2023Updated 2 years ago
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- Uncertainty Quantification for Materials Property Prediction: a Benchmark Study☆17Aug 19, 2024Updated last year
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆33Apr 8, 2024Updated 2 years ago
- ☆12Sep 24, 2024Updated last year
- Visualization library to work with the paraDIS dislocation dynamics code☆13Sep 27, 2018Updated 7 years ago
- Datasets to be used by ESPEI. CC-BY-4.0☆15Oct 9, 2021Updated 4 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆46Feb 24, 2025Updated last year
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆86Jun 22, 2026Updated 2 weeks ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- The python code for "Analysis of Electrochemical Impedance Data: Use of Deep Neural Networks"☆12Apr 26, 2023Updated 3 years ago
- A Python Package to Automate Thermodynamic Integration Calculations for Free Energy☆37Updated this week
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆31Jan 30, 2025Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆15Nov 18, 2024Updated last year
- Predict materials properties using only the composition information!☆17Jun 4, 2025Updated last year
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44May 28, 2026Updated last month
- ChemDataWriter is a transformer-based library for automatically generating research books in the chemistry area.☆13Oct 7, 2023Updated 2 years ago