Machine Learning tools for Coarse Graining
☆26Apr 27, 2026Updated this week
Alternatives and similar repositories for mlcg
Users that are interested in mlcg are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Calculation of vibrational spectra with quantum nuclear motion☆12Sep 18, 2024Updated last year
- Alacritty Editor☆40Sep 19, 2022Updated 3 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆25Jul 19, 2021Updated 4 years ago
- TUI for browsing, canceling, and inspecting SLURM jobs☆13Nov 13, 2023Updated 2 years ago
- ☆12Jan 1, 2019Updated 7 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.
- bitmap font☆14Jun 17, 2020Updated 5 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Feb 4, 2022Updated 4 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆22Jun 6, 2024Updated last year
- Tutorials for the book.☆16Feb 16, 2022Updated 4 years ago
- Molecular mechanics systems and simulation data☆20Jun 3, 2024Updated last year
- A generic solver for Ornstein-Zernike equations from liquid state theory☆16Apr 12, 2026Updated 2 weeks ago
- Polynomials for ML: fast evaluation, batching, differentiation☆14Dec 29, 2025Updated 4 months ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- Program to plot a Ramachandran plot of all dihedral angles from a given PDB file. Background is empirically generated from the peptides …☆13Feb 25, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Flow-matching for coarse graining of miniproteins.☆20Nov 18, 2022Updated 3 years ago
- A generic and fast solver of mode-coupling theory-like integrodifferential equations☆21Oct 10, 2025Updated 6 months ago
- Tools for geometric learning☆12Sep 26, 2025Updated 7 months ago
- ☆50Apr 22, 2026Updated last week
- ☆11Sep 16, 2024Updated last year
- thread-safe and flexible temporary arrays and object cache for semi-manual memory management☆15Jul 28, 2023Updated 2 years ago
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Feb 10, 2026Updated 2 months ago
- Source code for the BUDE Alanine Scan web application.☆12May 27, 2025Updated 11 months ago
- A command line toolkit to simplify batch tasks generation and execution.☆20Apr 15, 2026Updated 2 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.
- Computing the Committor with the Committor: an Anatomy of the Transition State Ensemble☆13Jul 12, 2024Updated last year
- PREVENT: PRotein Engineering by Variational frEe eNergy approximaTion☆13Jul 4, 2024Updated last year
- Python implementation of Underdamped Langevin Inference, a method to infer the dynamical equation of underdamped stochastic systems from …☆17Jun 20, 2025Updated 10 months ago
- ☆30May 8, 2024Updated last year
- Ncurses Binary Clock☆33Aug 14, 2022Updated 3 years ago
- Benchmarking active learning protocols for ligand binding affinity prediction☆13Feb 4, 2024Updated 2 years ago
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Nov 10, 2021Updated 4 years ago
- molecule design for fluorescence☆12Nov 22, 2021Updated 4 years ago
- A distributed framework based on Monte Carlo tree search for accelerating molecular discovery.☆14Mar 20, 2018Updated 8 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.
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- ☆13Jul 17, 2025Updated 9 months ago
- ☆18Jul 29, 2025Updated 9 months ago
- BioMetAll is a command line application to allow the identification of metal-binding sites in proteins from backbone preorganization.☆12May 10, 2024Updated last year
- ☆19May 30, 2025Updated 10 months ago
- A Julian abstract interface for atomistic calculators.☆17Feb 17, 2026Updated 2 months ago
- ☆22Mar 20, 2025Updated last year