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 3 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:
- Pymatgen Core☆25Updated this week
- A general parser for VASP☆16Updated this week
- CGCNN with personal modifications for defect calculations☆15Jan 19, 2024Updated 2 years ago
- Phonons from ML force fields☆24Mar 22, 2026Updated 4 months ago
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 7 months 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.
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years ago
- More efficient and faster version of pyscal☆31May 1, 2026Updated 3 months ago
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆52Aug 3, 2026Updated 2 weeks ago
- SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ord…☆15Feb 16, 2026Updated 6 months ago
- Band structure unfolding made easy!☆67Jul 6, 2026Updated last month
- Framework to evaluate UMLFFs on experimental data☆15Jul 25, 2026Updated 3 weeks ago
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- Suite of Python scripts for Perturbo testing and postprocessing☆17Oct 2, 2025Updated 10 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Distributed representations of atoms, inspired by the Skip-gram model☆28Jul 16, 2023Updated 3 years ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆40Aug 10, 2026Updated last week
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44May 28, 2026Updated 2 months ago
- DFT dataset and machine learning models for high entropy alloys☆31Apr 19, 2024Updated 2 years ago
- Benchmarking Large Language Models for Materials Science Tools☆17Sep 18, 2025Updated 11 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- Library for Crystal Symmetry in Rust☆77Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆17Dec 19, 2025Updated 7 months ago
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated last month
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆14Feb 23, 2026Updated 5 months ago
- Defect analysis modules for pymatgen☆66Aug 10, 2026Updated last week
- A fully featured ASE calculator for xTB☆25Oct 21, 2024Updated last year
- Datasets to be used by ESPEI. CC-BY-4.0☆15Oct 9, 2021Updated 4 years ago
- 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
- Platform for materials scientists to contribute and disseminate their materials data through Materials Project☆40Updated this week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- A Benchmarking Framework for Crystal GNNs☆22Jan 3, 2024Updated 2 years ago
- A Python Package to Automate Thermodynamic Integration Calculations for Free Energy☆41Updated this week
- ☆12Sep 24, 2024Updated last year
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆248Updated this week
- Ab initio simulator for thermal transport and lattice anharmonicity☆202Jul 29, 2026Updated 2 weeks ago
- The latest documentation for the Materials Project.☆16Jul 24, 2026Updated 3 weeks ago
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆156Feb 7, 2026Updated 6 months ago