☆81Dec 15, 2025Updated 9 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☆17Sep 15, 2026Updated 2 weeks ago
- 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☆24Apr 28, 2026Updated 5 months ago
- ☆93Sep 4, 2026Updated 3 weeks ago
- Repository of Quantum Datasets Publicly Available☆67Jun 19, 2025Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆27Jul 30, 2025Updated last year
- Mindless molecule generator in a Python package.☆43Jan 22, 2026Updated 8 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 5 months ago
- Batched optimisation algorithms for neural network potential driven molecular dynamics.☆17Nov 27, 2025Updated 10 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☆30Updated this week
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆47Oct 2, 2025Updated last year
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆210May 14, 2026Updated 4 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆16Feb 9, 2026Updated 7 months ago
- High level API for using machine learning models in OpenMM simulations☆183Sep 16, 2026Updated 2 weeks ago
- molecular point group symmetry lib☆21May 25, 2026Updated 4 months ago
- dataset augmentation for atomistic machine learning☆27Nov 21, 2025Updated 10 months ago
- This is the repository corresponding to the TS-tools project.☆28Mar 3, 2026Updated 7 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆234Apr 17, 2026Updated 5 months ago
- ☆73Jul 9, 2026Updated 2 months ago
- Skala exchange-correlation functional☆263Sep 12, 2026Updated 3 weeks ago
- 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 4, 2026Updated 3 weeks ago
- train and use graph-based ML models of potential energy surfaces☆130Sep 22, 2026Updated last week
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆25Aug 9, 2026Updated last month
- A Python implementation of the direct MaxFlux method for transition state search☆45Aug 16, 2026Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆144Updated this week
- Extended conductor-like polarizable continuum solvation model☆26Aug 24, 2026Updated last month
- Computing representations for atomistic machine learning☆83Jul 22, 2026Updated 2 months ago
- X3D for Atomic Simulation Environment☆15Nov 8, 2020Updated 5 years ago
- ☆15Jul 21, 2026Updated 2 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- A collection of QM data for training potential functions☆205Feb 25, 2026Updated 7 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆86Sep 10, 2026Updated 3 weeks ago
- ORB forcefield models from Orbital Materials☆619Sep 26, 2026Updated last week
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆276Updated this week
- A lightweight, fast pocket finder in Python.☆94Jul 22, 2026Updated 2 months ago
- Fast continuum solvation based on domain decomposition☆32Updated this week