Computing the Committor with the Committor: an Anatomy of the Transition State Ensemble
☆16Jul 12, 2024Updated 2 years ago
Alternatives and similar repositories for Committor
Users that are interested in Committor are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆16Oct 1, 2023Updated 3 years ago
- Molecular mechanics systems and simulation data☆20Jun 3, 2024Updated 2 years ago
- ☆14Jun 4, 2024Updated 2 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Feb 4, 2022Updated 4 years ago
- ☆15Mar 3, 2025Updated last year
- 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.
- ☆14Feb 8, 2025Updated last year
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Oct 29, 2024Updated 2 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆22Jun 6, 2024Updated 2 years ago
- ☆28Mar 3, 2024Updated 2 years ago
- ☆12Sep 16, 2024Updated 2 years ago
- Instructions for Building Software on Various Platforms☆17May 12, 2025Updated last year
- ☆35May 31, 2023Updated 3 years ago
- Adaptive sampling algorithms for molecular transitions☆30Jun 28, 2026Updated 4 months ago
- This repository contains implementations and illustrative code to accompany DeepMind publications☆10Oct 26, 2021Updated 5 years ago
- 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.
- Computation of lattice Green function for dislocation topologies☆12Dec 21, 2018Updated 7 years ago
- Machine learning potentials for modeling alloys across compositions☆13Oct 12, 2026Updated 2 weeks ago
- Computing representations for atomistic machine learning☆83Oct 1, 2026Updated 3 weeks ago
- [ECCV 2026] Official Implementation for "TORA: Topological Representation Alignment for 3D Shape Assembly"☆16Apr 7, 2026Updated 6 months ago
- ☆12Oct 3, 2026Updated 3 weeks ago
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆79Updated this week
- ☆13Nov 30, 2025Updated 11 months ago
- ☆10Jul 6, 2023Updated 3 years ago
- A Python module implemented in Rust for Phonopy☆11Oct 2, 2026Updated 3 weeks ago
- 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.
- DyNoPy☆10Sep 5, 2024Updated 2 years ago
- Human-AI Co-discovery system☆16Jul 2, 2026Updated 3 months ago
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- Molecular crystal structure prediction with flow matching and RL☆11Oct 9, 2026Updated 3 weeks ago
- ☆13Oct 22, 2026Updated last week
- OpenMM plugin for simulating electrochemical systems☆22Sep 23, 2024Updated 2 years ago
- ☆141May 3, 2026Updated 5 months ago
- Remark plugin for importing snippets of source files, as code blocks☆12Oct 27, 2021Updated 5 years ago
- Graph-building for AtomicGraphNets☆12Nov 20, 2023Updated 2 years ago
- 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.
- Demo of diffusion models #DDPM applied to molecular dynamics of small peptide☆14Jan 26, 2024Updated 2 years ago
- Alchemical machine learning interatomic potentials☆39Nov 8, 2024Updated last year
- ☆13Jan 25, 2026Updated 9 months ago
- Adaptive string method implementation in AmberTools23 and Amber22☆16Jan 7, 2025Updated last year
- Free energy barriers with LAMMPS☆13May 28, 2026Updated 5 months ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- ☆14Feb 25, 2026Updated 8 months ago