Python toolkit for molecular dynamics analysis
☆35Apr 29, 2026Updated last week
Alternatives and similar repositories for GEMDAT
Users that are interested in GEMDAT are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated 2 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆84Apr 15, 2026Updated 3 weeks ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆13Apr 27, 2026Updated last week
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆15Apr 27, 2026Updated last week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆29Nov 4, 2024Updated last year
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆16Dec 19, 2025Updated 4 months ago
- A collection of files related to machine learning force fields☆22Oct 25, 2023Updated 2 years ago
- Tutorial to learn basic features of atomate2☆15Sep 17, 2024Updated last year
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Jul 22, 2024Updated last year
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆11Oct 4, 2024Updated last year
- Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote e…☆27Apr 13, 2026Updated 3 weeks ago
- FORTRAN Unit Test Suite written in FORTRAN☆12Nov 9, 2025Updated 5 months ago
- Dynamic uncertainty quantification for Tokamak reactor simulations modelling☆10Jun 25, 2025Updated 10 months 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.
- ☆18Sep 12, 2023Updated 2 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 8 months ago
- ☆33Feb 28, 2026Updated 2 months ago
- Solid-state synthesis science analyzer. Thermo, features, ML, and more.☆26Sep 1, 2022Updated 3 years ago
- A python library for calculating materials properties from the PES☆140Updated this week
- 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 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics