Dataset · Hugging Face

niklastr/vacuum_peptides

Name: vacuum_peptides
Creator: niklastr
License: cc-by-4.0
Keywords: language:en, license:cc-by-4.0, doi:10.57967/hf/9699, region:us, molecular-dynamics, molecular-simulation, peptides, chemistry, generative-modeling

Vacuum Peptide Ensembles Molecular-dynamics trajectories derived from ManyPeptidesMD. This repository provides vacuum ensembles for a small subset of peptides, initialized from ManyPeptidesMD conformers. Overview Path Model Use trajectories/v1/ Amber14, peptide only Gas-phase sampling webdatasets/v1/300K/ Streamable samples from the 300 K state Model training webdatasets/v1/300-500K/ Streamable samples from all REMD states Temperature-conditioned… See the full description on the dataset page: https://huggingface.co/datasets/niklastr/vacuum_peptides.

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Author / organization	niklastr
License (as declared)	cc-by-4.0
Downloads	138K (as reported by Hugging Face)
Likes	9
Created	20 June 2026
Last updated at source	3 September 2026

molecular-dynamicsmolecular-simulationpeptideschemistrygenerative-modeling

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