A unified framework for machine learning collective variables for enhanced sampling simulations
☆135Apr 10, 2026Updated this week
Alternatives and similar repositories for mlcolvar
Users that are interested in mlcolvar are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Jun 6, 2024Updated last year
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆21Jun 6, 2024Updated last year
- Development version of plumed 2☆492Updated this week
- 基于python的PLUMED的可视化界面开发☆12Jan 8, 2025Updated last year
- Package for reading, analysis and visualization of metadynamics HILLS☆39Nov 28, 2023Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆24Jun 16, 2025Updated 10 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆80Apr 8, 2026Updated last week
- MCMC-based algorithm for sampling surface reconstructions☆41Mar 1, 2026Updated last month
- ☆14Mar 3, 2025Updated last year
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- ☆122Apr 9, 2026Updated last week
- Python package for efficient analysis of HILLS files generated by Plumed metadynamics simulations. Inspired by the Metadynminer package f…☆21Feb 2, 2026Updated 2 months ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆25Jul 19, 2021Updated 4 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 7 months ago
- Deploy open-source AI quickly and easily - Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆192Apr 7, 2026Updated last week
- Compute neighbor lists for atomistic systems☆74Updated this week
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,145Apr 6, 2026Updated last week
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆17Jun 9, 2021Updated 4 years ago
- Run OpenMM with forces provided by any Python program☆40Dec 25, 2024Updated last year
- An open-source Python package for creating fast and accurate interatomic potentials.☆351Feb 6, 2026Updated 2 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Jun 27, 2024Updated last year
- ☆13Jul 17, 2025Updated 8 months 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.
- ML potentials via transfer learning☆26Updated this week
- MLP training for molecular systems☆58Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆58Apr 1, 2026Updated 2 weeks ago
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆149Feb 12, 2025Updated last year
- Deep Coarse-grained Potentials via Relative Entropy Minimization☆18Feb 22, 2023Updated 3 years ago
- ☆65Dec 9, 2024Updated last year
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆377Feb 19, 2026Updated last month
- Collective variables library for molecular simulation and analysis programs☆236Apr 9, 2026Updated last week
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆18Apr 9, 2026Updated last week
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Torch-native, batchable, atomistic simulations.☆444Apr 10, 2026Updated last week
- CmuMD implementation for PLUMED2☆22Aug 4, 2023Updated 2 years ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆12Feb 7, 2025Updated last year
- Training Neural Network potentials through customizable routines in JAX.☆65Feb 10, 2026Updated 2 months ago
- Collective variables by artificial neural networks☆10Mar 16, 2022Updated 4 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Feb 4, 2022Updated 4 years ago
- A Python library and command line interface for automated free energy calculations☆89Mar 30, 2026Updated 2 weeks ago