Collective variables by artificial neural networks
☆11Mar 16, 2022Updated 4 years ago
Alternatives and similar repositories for anncolvar
Users that are interested in anncolvar are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆15Jun 11, 2024Updated 2 years ago
- Package for reading, analysis and visualization of metadynamics HILLS with 3 collective variables (addendum to metadynminer)☆11Apr 29, 2022Updated 4 years ago
- A variational autoencoder that directly generates the 3D coordinates of immunoglobulin protein backbones.☆32Jul 25, 2022Updated 4 years ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Nov 20, 2023Updated 2 years ago
- CmuMD implementation for PLUMED2☆24Aug 4, 2023Updated 3 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.
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆22Jun 6, 2024Updated 2 years ago
- Python package for efficient analysis of HILLS files generated by Plumed metadynamics simulations. Inspired by the Metadynminer package f…☆22Feb 2, 2026Updated 7 months ago
- Package for reading, analysis and visualization of metadynamics HILLS☆41Nov 28, 2023Updated 2 years ago
- PyTorch implementation of VAEGAN☆29Jan 4, 2020Updated 6 years ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆18Apr 16, 2025Updated last year
- ☆13Jun 9, 2021Updated 5 years ago
- An eXplainable Cell-specific machine learning method to predict clinical Phenotypes using single-cell multi-omics☆17Sep 23, 2025Updated 11 months ago
- (now maintained at https://github.com/PoroCYon/smol) Shoddy minsize-oriented linker☆58Feb 28, 2021Updated 5 years ago
- ☆17Oct 30, 2023Updated 2 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Aug 11, 2026Updated 3 weeks ago
- ☆14May 13, 2020Updated 6 years ago
- ☆53Oct 27, 2022Updated 3 years ago
- Composition-Conditioned Crystal GAN pytorch code☆41Feb 28, 2022Updated 4 years ago
- ☆23Jul 29, 2026Updated last month
- USER-MESO package for LAMMPS☆13Oct 9, 2016Updated 9 years ago
- A graduate-level elective course: Python Programming for Life Science Students☆10Mar 26, 2026Updated 5 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆145Updated this week
- A... M... L...☆55Feb 18, 2022Updated 4 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.
- lindemann is a python package to calculate the Lindemann index of a lammps trajectory☆24Jun 11, 2024Updated 2 years ago
- (outdated) fork of https://gitlab.com/gromacs/gromacs☆55Apr 27, 2023Updated 3 years ago
- Open Source Antibiotics Series 2☆10Jan 23, 2023Updated 3 years ago
- Python package to analyse the structural dynamics of perovskites☆57Aug 15, 2026Updated 3 weeks ago
- Main repository for METAGUI3☆22Jun 19, 2021Updated 5 years ago
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆15Sep 18, 2023Updated 2 years ago
- Notebooks for NYU Statistical Mechanics☆20Jul 6, 2023Updated 3 years ago
- Some practical theoretic background needed for running MD simulations☆23Jun 2, 2026Updated 3 months ago
- Assets for the Materials Project workshop in Aug 2016☆12Nov 28, 2016Updated 9 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.
- Learning free energy landscapes using artificial neural networks☆15Nov 30, 2017Updated 8 years ago
- C++ Accelerated Python Diffusion Maps Library☆24Aug 28, 2018Updated 8 years ago
- SableBind is an open-source framework dedicated to predicting protein-ligand binding affinity☆13Feb 6, 2025Updated last year
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆35Aug 8, 2026Updated 3 weeks ago
- Metrics to evaluate distributional coverage of generative models of protein structures.☆21Aug 13, 2025Updated last year
- ☆32Oct 19, 2023Updated 2 years ago
- OpenMM plugin to interface with PLUMED☆82Aug 31, 2026Updated last week