A codebase for classical molecular dynamics (MD) simulation setup and results analysis.
☆27Feb 5, 2024Updated 2 years ago
Alternatives and similar repositories for mdgo
Users that are interested in mdgo are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆14Oct 19, 2026Updated last week
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Jun 15, 2021Updated 5 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- Jupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkal…☆12Oct 1, 2020Updated 6 years ago
- Shared repo for trajectory analysis and infrastructure development☆26Feb 21, 2024Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆16Jan 1, 2020Updated 6 years ago
- A Python package to compute and analyze transport properties.☆17Jul 27, 2025Updated last year
- ☆14Jun 4, 2024Updated 2 years ago
- Jax / Haiku implementation of DimeNet++.☆18Mar 31, 2022Updated 4 years ago
- Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.☆26Updated this week
- High-throughput simulation for crystalline interfaces☆22Sep 25, 2026Updated last month
- Molecular simulation toolkit☆20Sep 6, 2026Updated last month
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆13Aug 23, 2021Updated 5 years ago
- ☆86Dec 18, 2024Updated last year
- 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.
- A comprehensive tool for analyzing liquid solvation structure.☆57Nov 26, 2025Updated 11 months ago
- Code to analyze molecular dynamics trajectory☆18Nov 13, 2024Updated last year
- ☆19Feb 2, 2023Updated 3 years ago
- Active Learning for Machine Learning Potentials☆71Jun 20, 2026Updated 4 months ago
- Contains the MD model used in the article Dewapriya and Miller, J. Appl. Mech. 88(10): 101005 (2021).☆14Jul 14, 2021Updated 5 years ago
- ☆33May 14, 2025Updated last year
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆15Nov 17, 2023Updated 2 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆20Jun 22, 2018Updated 8 years ago
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- To analyze fluctuations in DNA or RNA structures in molecular dynamics trajectories.☆32Apr 15, 2025Updated last year
- Statistical Mechanics on Lattices☆101Oct 19, 2026Updated last week
- Repository for MD methods and analysis from submitted or published work☆20Jun 10, 2023Updated 3 years ago
- Some examples of using pymatgen code☆23Sep 20, 2024Updated 2 years ago
- Workflow for CONNectivity preserving Geometry Optimization☆12Sep 2, 2021Updated 5 years ago
- Creating elastic structures using LAMMPS☆12Jan 30, 2023Updated 3 years ago
- Simulation package for constructing model band structures and calculate momentum resolved EEELS (low loss region) on the basis of these☆17Apr 8, 2021Updated 5 years ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆40Updated this week
- Code accompanying the paper: Amino Acid Composition drives Peptide Aggregation: Predicting Aggregation for Improved Synthesis☆14Feb 18, 2025Updated last year
- 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.
- PYthon Space-Charge Site-Explicit Solver☆10Jul 14, 2021Updated 5 years ago
- Calculate higher-order elastic constant by first-principles or machine learning force field (interatomic potential)☆13Oct 24, 2026Updated last week
- ☆117Oct 13, 2022Updated 4 years ago
- Machine learning package for data-driven modeling and simulation of particle systems, materials, and complex fluids (interfaces with LAMM…☆10Apr 7, 2026Updated 6 months ago
- ☆23Dec 10, 2024Updated last year
- OLIGAMIX: A lightweight and extensible analysis tool for tracking oligomerization states and inter-chain contact networks from molecular…☆14Jul 20, 2025Updated last year
- Analytic and Semi-Analytic solvers for Poisson-Boltzmann equations☆10Jan 21, 2022Updated 4 years ago