divelab/PubChemQCR
PubChemQCR Description PubChemQCR dataset contains the relaxation trajectory of ~3.5 million small molecules, which can facilitate the development of machine learning interatomic potential (MLIP) models. The relaxation is performed sequentially using PM3, Hartree-Fock, and DFT methods, resulting in a total of 300 million snapshots, 105 million of which are computed using DFT. The dataset is split into two portions, a subset and a full set. Both sets share… See the full description on the dataset page: https://huggingface.co/datasets/divelab/PubChemQCR.
| Author / organization | divelab |
|---|---|
| License (as declared) | cc-by-4.0 |
| Downloads | 698 (as reported by Hugging Face) |
| Likes | 1 |
| Created | 23 May 2025 |
| Last updated at source | 4 July 2025 |
Popularity, last 2 days
698 now (+30 since 2026-10-16). Counts as reported by the source, snapshotted daily by Silytics.
Recent changes
- 16 Oct 2026 Description: PubChemQCR Description PubChemQCR dataset contains the relaxation trajectory of ~3.5 million small molecules, which can facilitate the development of machine learning interatomic potential (MLIP) models. The relaxation is performed sequenti → PubChemQCR Description PubChemQCR dataset contains the relaxation trajectory of ~3.5 million small molecules, which can facilitate the development of machine learning interatomic potential (MLIP) models. The relaxation is performed sequenti
Changes detected by Silytics between refreshes of the source.
More from divelab
- divelab/OrbFlow-dataDataset
- divelab/combined_gsm8k_math_dataset_dapo_math_17k_Qwen3-4B_ntokens2048_sftDataset
- divelab/OrbEvoDataset
- divelab/ShockCastDataset
- divelab/opdlm_eval_dataDataset
- divelab/LIFT-SFT-12KDataset
Silytics shows public metadata from Hugging Face and links to the original. Information may be incomplete or out of date. Last refreshed 17 October 2026. Licenses and terms of the original apply to the work itself. Not financial, legal or professional advice.