☆81Dec 15, 2025Updated 8 months ago
Alternatives and similar repositories for egret-public
Users that are interested in egret-public are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Public FSM implementation with support for ML-based potential energy surfaces☆17Jun 23, 2026Updated last month
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- Similarity pruning engine for conformational ensembles☆23Apr 28, 2026Updated 3 months ago
- ☆85Aug 3, 2026Updated 2 weeks ago
- Repository of Quantum Datasets Publicly Available☆66Jun 19, 2025Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆27Jul 30, 2025Updated last year
- Mindless molecule generator in a Python package.☆43Jan 22, 2026Updated 6 months ago
- This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be …☆37Apr 23, 2026Updated 3 months ago
- Batched optimisation algorithms for neural network potential driven molecular dynamics.☆17Nov 27, 2025Updated 8 months ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- A python package for efficient conformer sampling for transition states☆26Jun 10, 2026Updated 2 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆202May 14, 2026Updated 3 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆46Oct 2, 2025Updated 10 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆19Oct 17, 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.
- ☆16Feb 9, 2026Updated 6 months ago
- High level API for using machine learning models in OpenMM simulations☆178Aug 10, 2026Updated last week
- molecular point group symmetry lib☆20May 25, 2026Updated 2 months ago
- dataset augmentation for atomistic machine learning☆26Nov 21, 2025Updated 8 months ago
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 5 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆228Apr 17, 2026Updated 4 months ago
- Skala exchange-correlation functional☆246Updated this week
- ☆70Jul 9, 2026Updated last month
- Automated Complex Generator☆16Dec 16, 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.
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆14Sep 27, 2024Updated last year
- train and use graph-based ML models of potential energy surfaces☆128Jul 13, 2026Updated last month
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆25Aug 9, 2026Updated last week
- A Python implementation of the direct MaxFlux method for transition state search☆45Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆141Aug 10, 2026Updated last week
- Extended conductor-like polarizable continuum solvation model☆26Updated this week
- Computing representations for atomistic machine learning☆82Jul 22, 2026Updated 3 weeks ago
- X3D for Atomic Simulation Environment☆15Nov 8, 2020Updated 5 years ago
- ☆15Jul 21, 2026Updated 3 weeks ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆82Jul 6, 2026Updated last month
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- A collection of QM data for training potential functions☆200Feb 25, 2026Updated 5 months ago
- ORB forcefield models from Orbital Materials☆613Aug 7, 2026Updated last week
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆271Updated this week
- A lightweight, fast pocket finder in Python.☆94Jul 22, 2026Updated 3 weeks ago
- Fast continuum solvation based on domain decomposition☆31Aug 5, 2026Updated last week