MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers in the automated analysis and labeling of atomistic datasets.
☆23Nov 28, 2023Updated 2 years ago
Alternatives and similar repositories for matid
Users that are interested in matid are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Specification of a common REST API for access to materials databases☆110Oct 2, 2026Updated 3 weeks ago
- materials science related animations☆13Jan 9, 2025Updated last year
- Agent-based sequential learning software for materials discovery☆64Feb 7, 2024Updated 2 years ago
- Helpers for working with pymatgen structure graphs.☆11Feb 4, 2025Updated last year
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆21Mar 13, 2023Updated 3 years ago
- Simmate: a full-stack framework for chemistry research.☆37Updated this week
- ☆10Sep 26, 2025Updated last year
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆10Feb 11, 2021Updated 5 years ago
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16May 20, 2024Updated 2 years ago
- Interactive comparison of the same quantum espresso workflow implemented in Aiida, jobflow, pyiron and simstack.☆11May 16, 2025Updated last year
- Graph neural network for predicting energy of known and hypothetical crystal structures☆10Jan 26, 2022Updated 4 years ago
- The Element Movers Distance for chemical composition similarity☆38Aug 20, 2026Updated 2 months ago
- Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.☆45Aug 13, 2019Updated 7 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Scienc…☆27Aug 23, 2026Updated 2 months ago
- Machine learning molecule graphs from atomic force microscopy images.☆13May 25, 2023Updated 3 years ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆474Apr 18, 2026Updated 6 months ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆21Apr 19, 2023Updated 3 years ago
- Materials informatics framework for ab initio data repositories☆18Aug 16, 2022Updated 4 years ago
- First-principles calculated elastic and mechanical properties of 2D materials and their heterostructures☆16Mar 5, 2024Updated 2 years ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆16Aug 14, 2026Updated 2 months ago
- Tools for implementing and consuming OPTIMADE APIs in Python☆92Oct 5, 2026Updated 2 weeks 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
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆43Oct 16, 2026Updated last week
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆45May 28, 2026Updated 4 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Apr 8, 2024Updated 2 years ago
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Aug 14, 2019Updated 7 years ago
- Minimum-strain symmetrization of Bravais lattices☆18May 14, 2020Updated 6 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆19Dec 18, 2022Updated 3 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- Elementary Multiperspective Material Ontology (EMMO)☆99Sep 27, 2026Updated 3 weeks ago
- Take the pain out of installing and running machine-learning interatomic potentials: every major MLIP in one registry, set up, verified a…☆20Oct 19, 2026Updated last week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆13Mar 12, 2026Updated 7 months 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
- ☆12Nov 3, 2019Updated 6 years ago
- Inorganic Reaction Prediction☆11Jul 25, 2024Updated 2 years ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆159Jun 27, 2024Updated 2 years ago
- Topological Analysis for Molecular Systems☆17Feb 7, 2019Updated 7 years ago
- Predict materials properties using only the composition information!☆18Jun 4, 2025Updated last year