Python toolkit for molecular dynamics analysis
☆41Jul 20, 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.☆88Jul 13, 2026Updated 2 weeks ago
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆13Jul 13, 2026Updated 2 weeks ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆16May 15, 2026Updated 2 months ago
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- 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 2 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆17Dec 19, 2025Updated 7 months ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆11Oct 4, 2024Updated last year
- 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
- ☆32Nov 4, 2024Updated last year
- FORTRAN Unit Test Suite written in FORTRAN☆12Jun 19, 2026Updated last month
- Dynamic uncertainty quantification for Tokamak reactor simulations modelling☆10Jun 25, 2025Updated last year
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated 3 weeks 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
- Solid-state synthesis science analyzer. Thermo, features, ML, and more.☆27Sep 1, 2022Updated 3 years ago
- Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote e…☆29Updated this week
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- 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
- A toolkit for visualizations in materials informatics.☆321Jul 11, 2026Updated 2 weeks ago
- Spring 2024 - Data Science and Machine Learning in Chemical Engineering☆12Feb 14, 2024Updated 2 years ago
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆40Updated this week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆394Feb 19, 2026Updated 5 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.
- A python library for calculating materials properties from the PES☆148Updated this week
- Defect analysis modules for pymatgen☆66Updated this week
- Statistical Mechanics on Lattices☆99Jul 14, 2026Updated 2 weeks ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆241Updated this week
- Analyze correlations in lithium-ion diffusion trajectories☆10Apr 24, 2024Updated 2 years ago
- ☆48Jul 6, 2018Updated 8 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆123Updated this week
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Jul 14, 2026Updated 2 weeks ago
- An interactive structure/property explorer for materials and molecules☆182Updated this week
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Apr 30, 2025Updated last year
- ☆35Jun 10, 2026Updated last month
- Python package to interact with high-dimensional representations of the chemical elements☆52Jul 14, 2026Updated 2 weeks ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Jun 5, 2023Updated 3 years ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆27Jul 15, 2026Updated 2 weeks ago
- Simmate: a full-stack framework for chemistry research.☆37Updated this week
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆97Jul 1, 2026Updated 3 weeks ago