A post-processing engine for particle simulations
☆46May 22, 2026Updated 2 months ago
Alternatives and similar repositories for MDSuite
Users that are interested in MDSuite are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Machine Learned Interatomic Potential Tools☆25Jul 20, 2026Updated last week
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆50Updated this week
- Use dask to run the DVC Graph☆16Jul 18, 2024Updated 2 years ago
- A Python package to compute and analyze transport properties.☆17Jul 27, 2025Updated last year
- ☆12Oct 10, 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.
- The core of the SEAMM environment and graphical interface.☆17Jul 6, 2026Updated 3 weeks ago
- Jax / Haiku implementation of DimeNet++.☆18Mar 31, 2022Updated 4 years ago
- Compute neighbor lists for atomistic systems☆83Updated this week
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆61Jul 20, 2026Updated last week
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆106Updated this week
- Stable AutoCorrelation Integral Estimator☆17May 18, 2026Updated 2 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆106Jan 28, 2026Updated 6 months ago
- A Python assistant for performing and analyzing molecular dynamics simulations of soft matter systems☆22Aug 20, 2025Updated 11 months ago
- LigParGen python package version 2.3 (beta)☆14Apr 19, 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.
- A dissipative particle dynamics (DPD) project.☆13Aug 16, 2023Updated 2 years ago
- The ESPResSo package☆270Updated this week
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆75Updated this week
- pyMBE provides tools to facilitate building up molecules with complex architectures in the Molecular Dynamics software ESPResSo. For an…☆13Jul 3, 2026Updated 3 weeks ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Dec 4, 2023Updated 2 years ago
- A tiny package to compute the dynamics of stochastic and molecular simulations☆33Jul 11, 2023Updated 3 years ago
- Molecular visualization for MDAnalysis with MolecularNodes in Blender☆21Mar 30, 2025Updated last year
- ☆13Dec 17, 2025Updated 7 months ago
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆13Sep 29, 2025Updated 9 months ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Data efficient active learning for machine learning potentials☆18Jul 7, 2026Updated 3 weeks ago
- LiquidDiffract is a GUI program to process experimental X-ray diffraction data of liquids/amorphous solids.☆21Jan 29, 2026Updated 6 months ago
- Enhanced sampling in the representation space of atomistic neural networks.☆15Updated this week
- An implementation of SchNet in JAX and JAX-MD.☆17Apr 5, 2022Updated 4 years ago
- Library of Python classes for parsing LAMMPS density profiles and data files, and specifically for post-processing of MD simulations of p…☆13Feb 26, 2024Updated 2 years ago
- DEPRECATED — migrated to isayevlab/aimnetcentral☆170Apr 11, 2026Updated 3 months ago
- C++/CUDA library for SO(3) equivariant operations☆26Oct 21, 2025Updated 9 months ago
- A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures☆12Jun 17, 2026Updated last month
- Fast Numba-enabled CPU and GPU computations of Earth Mover's (scipy.stats.wasserstein_distance) and Euclidean distances.☆18Jan 3, 2025Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- A Python package to assist with parameterization and construction of all-atomistic polymer simulations☆18Feb 11, 2025Updated last year
- ☆12Apr 21, 2026Updated 3 months ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆195Jul 7, 2026Updated 3 weeks ago
- 🏍️ - JAX-based framework to model biological systems☆17Jun 21, 2026Updated last month
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆44Updated this week
- Code to analyze molecular dynamics trajectory☆18Nov 13, 2024Updated last year
- DeepSPIN method for deep learning potential of magnetic systems☆21Jun 4, 2023Updated 3 years ago