A codebase for classical molecular dynamics (MD) simulation setup and results analysis.
☆26Feb 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:
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Jun 15, 2021Updated 4 years 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…☆12Mar 16, 2026Updated 3 weeks ago
- Jax / Haiku implementation of DimeNet++.☆18Mar 31, 2022Updated 4 years ago
- Molecular simulation toolkit☆20Sep 17, 2025Updated 6 months ago
- 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 4 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- To analyze fluctuations in DNA or RNA structures in molecular dynamics trajectories.☆29Apr 15, 2025Updated 11 months ago
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- 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.☆40Apr 2, 2026Updated last week
- ☆16Feb 27, 2020Updated 6 years ago
- A dissipative particle dynamics (DPD) project.☆13Aug 16, 2023Updated 2 years ago
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆33Sep 3, 2024Updated last year
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆28Aug 14, 2019Updated 6 years ago
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆12Jun 4, 2025Updated 10 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Be a master builder of databases of material properties. Avoid the Kragle.☆67Updated this week
- ☆21Dec 1, 2025Updated 4 months ago
- ☆23Dec 10, 2024Updated last year
- Statistical Mechanics on Lattices☆94Updated this week
- ☆81Dec 18, 2024Updated last year
- Contains the MD model used in the article Dewapriya and Miller, J. Appl. Mech. 88(10): 101005 (2021).☆13Jul 14, 2021Updated 4 years ago
- Constant potential method in LAMMPS☆52Aug 10, 2023Updated 2 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆17Mar 30, 2026Updated last week
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- Python wrapper for packmol molecule packing program☆12Jan 4, 2016Updated 10 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Apr 25, 2024Updated last year
- A software for automating materials science computations☆33Mar 28, 2026Updated 2 weeks ago
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆14Jan 31, 2025Updated last year
- Active Learning for Machine Learning Potentials☆67Feb 3, 2026Updated 2 months ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆13May 29, 2020Updated 5 years ago
- An experimental project to recompile native chemoinformatics libs into JavaScript.☆18Sep 24, 2025Updated 6 months ago
- Molecular Visualization powered by Plotly☆18Aug 28, 2022Updated 3 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Nov 11, 2023Updated 2 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆16Nov 17, 2023Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆89Mar 30, 2026Updated last week
- 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
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆92Updated this week
- Rheological Universal Differential Equations: scientific machine learning for modeling complex fluids☆21Dec 23, 2022Updated 3 years ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Jul 11, 2020Updated 5 years ago
- Some examples of using pymatgen code☆23Sep 20, 2024Updated last year