A Python package to compute and analyze transport properties.
☆16Jul 27, 2025Updated 7 months ago
Alternatives and similar repositories for transport-analysis
Users that are interested in transport-analysis are comparing it to the libraries listed below
Sorting:
- SIMD instructions for faster distance calculations.☆25Oct 13, 2025Updated 4 months ago
- Differentiably evaluate energies using SMIRNOFF force fields☆19Feb 23, 2026Updated last week
- 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 5 years ago
- The MDAnalysis Toolkits Registry☆19Feb 22, 2026Updated last week
- OpenMM plugin for simulating electrochemical systems☆22Sep 23, 2024Updated last year
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆11Feb 7, 2025Updated last year
- Scripts for PCA and related analyses of lipid motions☆10Jun 21, 2022Updated 3 years ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated last year
- Basis sets, estimators and solvers for the variational approach of conformation dynamics. NOTE: the code has been merged with PyEMMA and …☆10Dec 8, 2016Updated 9 years ago
- A ready-to-use energy diagram drawing program☆12Nov 23, 2023Updated 2 years ago
- ☆11Oct 18, 2019Updated 6 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Nov 26, 2025Updated 3 months ago
- Calculate position-dependent diffusivity functions from trajectory data (usually from molecular dynamics). The approach is described in h…☆11Mar 25, 2025Updated 11 months ago
- A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures☆13Jan 12, 2026Updated last month
- MDAnalysis tool to calculate membrane curvature.☆35Jul 25, 2025Updated 7 months ago
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated last year
- A voxel based approach for dynamic cluster analysis of molecular dynamics trajectories.☆32Nov 5, 2025Updated 3 months ago
- References, presentations and other resources☆15Oct 31, 2023Updated 2 years ago
- Data and script of Umbrella Sampling for molecular transmembrane☆14Jun 21, 2024Updated last year
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Dec 17, 2024Updated last year
- For advanced physics-driven combined with neural network enhancement force field.☆17Updated this week
- ☆15Nov 7, 2022Updated 3 years ago
- ☆17Mar 24, 2025Updated 11 months ago
- A Python library for constructing polymer topologies and coordinates☆18Sep 23, 2025Updated 5 months ago
- Feff8L: Open Source theoretical EXAFS fitting standards☆17Nov 6, 2020Updated 5 years ago
- Access to data for workshops and extended tests of MDAnalysis.☆19Sep 25, 2024Updated last year
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆18Dec 4, 2025Updated 2 months ago
- Molecular simulation toolkit☆20Sep 17, 2025Updated 5 months ago
- Reinforcement learning environments for drug discovery☆18Aug 23, 2024Updated last year
- Adaptive sampling algorithms for molecular transitions☆25Feb 11, 2026Updated 2 weeks ago
- Code to analyze molecular dynamics trajectory☆18Nov 13, 2024Updated last year
- Repository for MD methods and analysis from submitted or published work☆20Jun 10, 2023Updated 2 years ago
- Spectral Gap Optimization of Parameters☆18Mar 28, 2020Updated 5 years ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆16Jan 27, 2026Updated last month
- A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.☆19Sep 12, 2023Updated 2 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Feb 15, 2026Updated 2 weeks ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆26Jan 21, 2026Updated last month
- General post-processing scripts used for my research☆18Apr 17, 2018Updated 7 years ago
- A post-processing engine for particle simulations☆46Aug 20, 2025Updated 6 months ago