Reinforced dynamics
☆53Mar 31, 2025Updated last year
Alternatives and similar repositories for rid-kit
Users that are interested in rid-kit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 2nd generation of the Deep Potential GENerator☆43Sep 21, 2026Updated 2 weeks ago
- a package for developing machine learning-based chemically accurate energy and density functional models☆120Apr 28, 2025Updated last year
- generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish☆62Sep 28, 2026Updated last week
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆400Sep 17, 2026Updated 3 weeks ago
- rid☆25Aug 15, 2021Updated 5 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.
- Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows…☆83Jan 21, 2026Updated 8 months ago
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆199Jul 21, 2026Updated 2 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆214Sep 22, 2023Updated 3 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆206Feb 12, 2023Updated 3 years ago
- DeepModeling community content☆98Dec 25, 2025Updated 9 months ago
- generative model for drug discovery☆65Oct 25, 2025Updated 11 months ago
- ☆20Sep 14, 2022Updated 4 years ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆294Updated this week
- A Python package for manipulating atomistic data of software in computational science☆254Sep 28, 2026Updated last week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Bridging Smoothed Molecular Dynamics and Score-Based Learning for Conformational Ensembles☆22May 16, 2026Updated 4 months ago
- Custom fork of AlphaFold 3 enabling explicit modeling of crosslinks☆22Sep 2, 2026Updated last month
- [TMLR 2023] Training and simulating MD with ML force fields☆115Oct 30, 2024Updated last year
- ☆101Dec 19, 2022Updated 3 years ago
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Oct 5, 2017Updated 9 years ago
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆23Jun 6, 2026Updated 4 months ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆68Jul 27, 2026Updated 2 months ago
- This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X…☆13May 17, 2026Updated 4 months ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆21Jan 9, 2023Updated 3 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆35Oct 15, 2022Updated 3 years ago
- Alchemical mutation scoring map☆45Updated this week
- Integrated physics-based and ligand-based modeling.☆70Oct 27, 2025Updated 11 months ago
- An open-source platform for developing protein models beyond AlphaFold.☆11Jul 15, 2025Updated last year
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆15Jun 23, 2020Updated 6 years ago
- AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations☆17Jul 1, 2026Updated 3 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆48Jan 27, 2022Updated 4 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆144Updated this week
- 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.
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆14Sep 4, 2026Updated last month
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆34Aug 9, 2021Updated 5 years ago
- Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)☆13Dec 1, 2025Updated 10 months ago
- Adaptive sampling algorithms for molecular transitions☆30Jun 28, 2026Updated 3 months ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆56Apr 30, 2025Updated last year
- Datasets to be used by ESPEI. CC-BY-4.0☆16Oct 9, 2021Updated 5 years ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆289Feb 10, 2024Updated 2 years ago