aimmd (AI for Molecular Mechanism Discovery) autonomously steers (a large number of) molecular dynamics simulations to efficiently sample and understand rare transition events.
☆21Nov 22, 2025Updated 5 months ago
Alternatives and similar repositories for aimmd
Users that are interested in aimmd are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- asyncmd is a library to write concurrent code to run and analyze molecular dynamics simulations using pythons async/await syntax. Computa…☆20Apr 9, 2026Updated 3 weeks ago
- A python library for replica exchange transition interface sampling with infinite swaps☆13Apr 21, 2026Updated last week
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆12Dec 27, 2024Updated last year
- Computational Statistical Mechanics Tutorials☆15Nov 29, 2012Updated 13 years ago
- Automatic Mutual Information Noise Omission☆16Oct 8, 2024Updated last year
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Spectral Gap Optimization of Parameters☆18Mar 28, 2020Updated 6 years ago
- Platonic Transformers: A Solid Choice For Equivariance☆52Apr 16, 2026Updated 2 weeks ago
- ☆10Apr 24, 2024Updated 2 years ago
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆12Oct 20, 2019Updated 6 years ago
- An open source Python framework for transition interface and path sampling calculations.☆116Mar 23, 2026Updated last month
- ☆11Aug 30, 2024Updated last year
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Feb 4, 2026Updated 2 months ago
- ☆38Dec 6, 2012Updated 13 years ago
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆13Dec 17, 2022Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- MDAnalysis tool to calculate membrane curvature.☆35Updated this week
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Feb 20, 2023Updated 3 years ago
- ☆16Jan 13, 2026Updated 3 months ago
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆214Apr 2, 2026Updated 3 weeks ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆48Feb 11, 2021Updated 5 years ago
- Statistical models for biomolecular dynamics☆44May 8, 2025Updated 11 months ago
- ☆19Apr 9, 2024Updated 2 years ago
- python library for dimensionality reduction☆33Oct 28, 2025Updated 6 months ago
- Learning energy decompositions for partial inference in GFlowNets☆16Jun 4, 2024Updated last year
- 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.
- Graph generation with K2-trees (ICLR 2024)☆12Mar 19, 2024Updated 2 years ago
- ☆16Dec 31, 2019Updated 6 years ago
- Coarse grain to atomistic molecular coordinate and topology converter☆16Mar 13, 2025Updated last year
- Optimization of OpenFF parameters using ForceBalance and QCArchive☆11Jul 26, 2021Updated 4 years ago
- ☆23Apr 3, 2026Updated 3 weeks ago
- LOOS: a lightweight object-oriented structure analysis library☆129Mar 19, 2026Updated last month
- Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling☆57Mar 26, 2025Updated last year
- Python Tools for NAMD☆24May 7, 2025Updated 11 months ago
- a library for massive analyses of internal voids in biomolecules and ligand transport through them☆10Updated this week
- 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.
- Example files for Colvars module: https://github.com/Colvars/colvars☆13Dec 7, 2021Updated 4 years ago
- ☆29Jul 2, 2025Updated 9 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated 10 months ago
- Tools for coarse-grained molecular dynamics simulations using the SPICA force field☆13Apr 11, 2025Updated last year
- A Simple and Scalable Representation for Graph Generation (ICLR 2024)☆22Mar 19, 2024Updated 2 years ago
- Markov State Models on the Muller potential: a MSMBuilder Tutorial☆12Mar 18, 2013Updated 13 years ago
- Scripts for PCA and related analyses of lipid motions☆10Jun 21, 2022Updated 3 years ago