A Python package to compute and analyze transport properties.
☆17Jul 27, 2025Updated 11 months ago
Alternatives and similar repositories for transport-analysis
Users that are interested in transport-analysis are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated 3 months 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 5 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Jul 16, 2026Updated last week
- OpenMM plugin for simulating electrochemical systems☆22Sep 23, 2024Updated last year
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated 2 years 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.
- The MDAnalysis Toolkits Registry☆19Updated this week
- A comprehensive tool for analyzing liquid solvation structure.☆54Nov 26, 2025Updated 7 months ago
- Scripts for PCA and related analyses of lipid motions☆10Jun 21, 2022Updated 4 years ago
- ☆11Oct 18, 2019Updated 6 years ago
- ☆17Mar 24, 2025Updated last year
- MDAnalysis tool to calculate membrane curvature.☆36Updated this week
- Calculate position-dependent diffusivity functions from trajectory data (usually from molecular dynamics). The approach is described in h…☆11Mar 25, 2025Updated last year
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆12Feb 7, 2025Updated last year
- 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.
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆27Feb 5, 2024Updated 2 years ago
- A tiny package to compute the dynamics of stochastic and molecular simulations☆33Jul 11, 2023Updated 3 years ago
- Spectral Gap Optimization of Parameters☆18Mar 28, 2020Updated 6 years ago
- References, presentations and other resources☆15Oct 31, 2023Updated 2 years ago
- A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures☆12Jun 17, 2026Updated last month
- Data and script of Umbrella Sampling for molecular transmembrane☆14Jun 21, 2024Updated 2 years ago
- A voxel based approach for dynamic cluster analysis of molecular dynamics trajectories.☆32Nov 5, 2025Updated 8 months ago
- A Python package for LAMMPS analysis tools☆18Mar 27, 2025Updated last year
- Multiscale exploration of informative latent features for accurate deep eutectic solvents viscosity prediction☆10Jun 16, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Dec 17, 2024Updated last year
- Feff8L: Open Source theoretical EXAFS fitting standards☆18Nov 6, 2020Updated 5 years ago
- A post-processing engine for particle simulations☆46May 22, 2026Updated 2 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆95Updated this week
- A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.☆19Sep 12, 2023Updated 2 years ago
- Code to analyze molecular dynamics trajectory☆18Nov 13, 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
- ☆27Jan 20, 2022Updated 4 years ago
- Adaptive sampling algorithms for molecular transitions☆29Jun 28, 2026Updated 3 weeks ago
- 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.
- For advanced physics-driven combined with neural network enhancement force field.☆19Mar 9, 2026Updated 4 months ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆19Jul 7, 2026Updated 2 weeks ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆86Jul 13, 2026Updated last week
- A software tool based on Monte Carlo methods, ZENO computes material properties at nanoscale.☆21Apr 28, 2026Updated 2 months ago
- A Python library for constructing polymer topologies and coordinates☆22Sep 23, 2025Updated 10 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆401Updated this week
- Input files for ASE-MC manuscript☆33Jul 13, 2026Updated last week