Molecular dynamics simulations with an LLM agent
☆244Jan 9, 2026Updated 6 months ago
Alternatives and similar repositories for MDCrow
Users that are interested in MDCrow are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated last year
- A universal ML model to predict molecular dynamics trajectories with long time steps☆55Jul 5, 2026Updated 3 weeks ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆175May 22, 2026Updated 2 months ago
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆151Feb 12, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Force-field-enhanced Neural Networks optimized library☆88Jun 29, 2026Updated last month
- Automated Adaptive Absolute alchemical Free Energy calculator☆123Jul 21, 2026Updated last week
- ML-guided visual inspection for molecular docking☆22Jun 3, 2025Updated last year
- Cloud-based Drug Binding Structure Prediction☆48Jul 13, 2026Updated 2 weeks ago
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆114Oct 31, 2024Updated last year
- ☆10Jul 30, 2024Updated last year
- Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning☆856Jul 22, 2026Updated last week
- Enhanced sampling in the representation space of atomistic neural networks.☆15Updated this week
- Explainer for black box models that predict molecule properties☆354Apr 1, 2026Updated 3 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Zero Shot Molecular Generation via Similarity Kernels☆29Aug 27, 2025Updated 11 months ago
- Let LLM run your MDs.☆263Sep 18, 2025Updated 10 months ago
- OpenMM plugin to define forces with neural networks☆220Jun 24, 2026Updated last month
- Learning Universal Representations of Intermolecular Interactions with ATOMICA☆226Apr 13, 2026Updated 3 months ago
- High level API for using machine learning models in OpenMM simulations☆176Jul 17, 2026Updated last week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆106Jan 28, 2026Updated 6 months ago
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆267Updated this week
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 10 months ago
- Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim☆89Jul 14, 2025Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- PandaDock: Physics based Molecular Docking with GNN Scoring☆99Feb 25, 2026Updated 5 months ago
- HIP: Hessians with Interatomic Potentials☆39Jun 23, 2026Updated last month
- ORB forcefield models from Orbital Materials☆606Jul 9, 2026Updated 2 weeks ago
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆19Oct 17, 2024Updated last year
- ☆80Dec 15, 2025Updated 7 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆226Mar 4, 2026Updated 4 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆227Apr 17, 2026Updated 3 months ago
- torch-molecule is a deep learning package for molecular discovery, designed with an sklearn-style interface for property prediction, inve…☆322Oct 8, 2025Updated 9 months 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.
- Modelling protein conformational landscape with Alphafold☆61Aug 29, 2025Updated 11 months ago
- ☆13Feb 20, 2024Updated 2 years ago
- train and use graph-based ML models of potential energy surfaces☆127Jul 13, 2026Updated 2 weeks ago
- ☆18Jul 29, 2024Updated last year
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆63Apr 6, 2026Updated 3 months ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆312Apr 13, 2026Updated 3 months ago