Datasets:

quailrobot
/

diatomic-pes-v1b-sample

reference_type stringclasses 2 values	molecule stringclasses 3 values	multiplicity int64 1 1	basis stringclasses 1 value	method stringclasses 7 values	r_angstrom float64 0.44 6.4	scf_converged bool 2 classes	reference stringclasses 2 values	energy_hartree float64 -100.44 -0.76	quality_flag stringclasses 1 value	s2 float64 0 1 ⌀	cc_converged bool 2 classes
R	H2	1	cc-pvdz	B3LYP	0.444	true	restricted	-1.026903	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.4625	true	restricted	-1.050759	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.481	true	restricted	-1.071344	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.4995	true	restricted	-1.089082	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.518	true	restricted	-1.104332	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.5365	true	restricted	-1.117403	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.555	true	restricted	-1.128559	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.5735	true	restricted	-1.138032	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.592	true	restricted	-1.146019	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.6105	true	restricted	-1.152694	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.629	true	restricted	-1.158207	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.6475	true	restricted	-1.162692	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.666	true	restricted	-1.166263	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.6845	true	restricted	-1.169023	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.703	true	restricted	-1.171061	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.7215	true	restricted	-1.172457	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.74	true	restricted	-1.173281	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.7585	true	restricted	-1.173595	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.777	true	restricted	-1.173455	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.7955	true	restricted	-1.17291	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.814	true	restricted	-1.172005	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.8325	true	restricted	-1.170778	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.851	true	restricted	-1.169266	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.8695	true	restricted	-1.1675	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.888	true	restricted	-1.165509	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.9065	true	restricted	-1.16332	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.925	true	restricted	-1.160954	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.9435	true	restricted	-1.158435	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.962	true	restricted	-1.15578	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.9805	true	restricted	-1.153007	ok	null	null
R	H2	1	cc-pvdz	B3LYP	0.999	true	restricted	-1.150132	ok	null	null
R	H2	1	cc-pvdz	B3LYP	1.0175	true	restricted	-1.147169	ok	null	null
R	H2	1	cc-pvdz	B3LYP	1.036	true	restricted	-1.144131	ok	null	null
R	H2	1	cc-pvdz	B3LYP	1.0545	true	restricted	-1.141029	ok	null	null
R	H2	1	cc-pvdz	B3LYP	1.073	true	restricted	-1.137874	ok	null	null
R	H2	1	cc-pvdz	B3LYP	1.0915	true	restricted	-1.134676	ok	null	null
R	H2	1	cc-pvdz	B3LYP	1.11	true	restricted	-1.131443	ok	null	null
R	H2	1	cc-pvdz	B3LYP	1.1285	true	restricted	-1.128183	ok	null	null
R	H2	1	cc-pvdz	B3LYP	1.147	true	restricted	-1.124903	ok	null	null
R	H2	1	cc-pvdz	B3LYP	1.1655	true	restricted	-1.121609	ok	null	null
R	H2	1	cc-pvdz	B3LYP	1.184	true	restricted	-1.118308	ok	null	null
R	H2	1	cc-pvdz	B3LYP	1.3033	true	restricted	-1.097136	ok	null	null
R	H2	1	cc-pvdz	B3LYP	1.4347	true	restricted	-1.074767	ok	null	null
R	H2	1	cc-pvdz	B3LYP	1.5793	true	restricted	-1.052007	ok	null	null
R	H2	1	cc-pvdz	B3LYP	1.7385	true	restricted	-1.02956	ok	null	null
R	H2	1	cc-pvdz	B3LYP	1.9138	true	restricted	-1.008078	ok	null	null
R	H2	1	cc-pvdz	B3LYP	2.1067	true	restricted	-0.988129	ok	null	null
R	H2	1	cc-pvdz	B3LYP	2.319	true	restricted	-0.970129	ok	null	null
R	H2	1	cc-pvdz	B3LYP	2.5528	true	restricted	-0.954346	ok	null	null
R	H2	1	cc-pvdz	B3LYP	2.8101	true	restricted	-0.940929	ok	null	null
R	H2	1	cc-pvdz	B3LYP	3.0934	true	restricted	-0.929872	ok	null	null
R	H2	1	cc-pvdz	B3LYP	3.4052	true	restricted	-0.921065	ok	null	null
R	H2	1	cc-pvdz	B3LYP	3.7484	true	restricted	-0.914311	ok	null	null
R	H2	1	cc-pvdz	B3LYP	4.1262	true	restricted	-0.909342	ok	null	null
R	H2	1	cc-pvdz	B3LYP	4.5422	true	restricted	-0.905822	ok	null	null
R	H2	1	cc-pvdz	B3LYP	5	true	restricted	-0.903393	ok	null	null
U	H2	1	cc-pvdz	B3LYP	0.444	true	unrestricted	-1.026903	ok	0	null
U	H2	1	cc-pvdz	B3LYP	0.4625	true	unrestricted	-1.050759	ok	0	null
U	H2	1	cc-pvdz	B3LYP	0.481	true	unrestricted	-1.071344	ok	0	null
U	H2	1	cc-pvdz	B3LYP	0.4995	true	unrestricted	-1.089082	ok	0	null
U	H2	1	cc-pvdz	B3LYP	0.518	true	unrestricted	-1.104332	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	0.5365	true	unrestricted	-1.117403	ok	0	null
U	H2	1	cc-pvdz	B3LYP	0.555	true	unrestricted	-1.128559	ok	0	null
U	H2	1	cc-pvdz	B3LYP	0.5735	true	unrestricted	-1.138032	ok	0	null
U	H2	1	cc-pvdz	B3LYP	0.592	true	unrestricted	-1.146019	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	0.6105	true	unrestricted	-1.152694	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	0.629	true	unrestricted	-1.158207	ok	0	null
U	H2	1	cc-pvdz	B3LYP	0.6475	true	unrestricted	-1.162692	ok	0	null
U	H2	1	cc-pvdz	B3LYP	0.666	true	unrestricted	-1.166263	ok	0	null
U	H2	1	cc-pvdz	B3LYP	0.6845	true	unrestricted	-1.169023	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	0.703	true	unrestricted	-1.171061	ok	0	null
U	H2	1	cc-pvdz	B3LYP	0.7215	true	unrestricted	-1.172457	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	0.74	true	unrestricted	-1.173281	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	0.7585	true	unrestricted	-1.173595	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	0.777	true	unrestricted	-1.173455	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	0.7955	true	unrestricted	-1.17291	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	0.814	true	unrestricted	-1.172005	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	0.8325	true	unrestricted	-1.170778	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	0.851	true	unrestricted	-1.169266	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	0.8695	true	unrestricted	-1.1675	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	0.888	true	unrestricted	-1.165509	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	0.9065	true	unrestricted	-1.16332	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	0.925	true	unrestricted	-1.160954	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	0.9435	true	unrestricted	-1.158435	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	0.962	true	unrestricted	-1.15578	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	0.9805	true	unrestricted	-1.153007	ok	0	null
U	H2	1	cc-pvdz	B3LYP	0.999	true	unrestricted	-1.150132	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	1.0175	true	unrestricted	-1.147169	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	1.036	true	unrestricted	-1.144131	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	1.0545	true	unrestricted	-1.141029	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	1.073	true	unrestricted	-1.137874	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	1.0915	true	unrestricted	-1.134676	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	1.11	true	unrestricted	-1.131443	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	1.1285	true	unrestricted	-1.128183	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	1.147	true	unrestricted	-1.124903	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	1.1655	true	unrestricted	-1.121609	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	1.184	true	unrestricted	-1.118308	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	1.3033	true	unrestricted	-1.097136	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	1.4347	true	unrestricted	-1.074767	ok	-0	null
U	H2	1	cc-pvdz	B3LYP	1.5793	true	unrestricted	-1.052007	ok	-0	null

End of preview. Expand in Data Studio

QM Diatomic Potential-Energy Curves - Free Sample

Buy the full commercial edition: $5 USD -> Polar checkout, instant download
This free sample is non-commercial (CC BY-NC-SA 4.0). The paid full edition has a commercial licence.

Summary

Ab initio potential-energy curves for diatomic molecules and ions (HF, MP2, CCSD, CCSD(T) and DFT), for training and benchmarking machine-learning potentials and teaching bond breaking; the paid full edition can be used commercially.

Best for: ML interatomic potentials, delta-learning (DFT -> CCSD(T)), quantum-chemistry teaching
Not for: polyatomic molecules or experimental-accuracy reference data

Quick start

from datasets import load_dataset
ds = load_dataset("quailrobot/diatomic-pes-v1b-sample", split="train")  # main table: pes_points_sample.csv
# pandas alternative: pd.read_csv("hf://datasets/quailrobot/diatomic-pes-v1b-sample/pes_points_sample.csv")

Facts

Task: tabular regression (energy vs bond length), ML-potential / delta-learning benchmarking
Labels: energy_hartree per (molecule, charge, multiplicity, basis, method, reference, r_angstrom); spectroscopic constants Re, omega_e, De per curve
Full edition size: 358 curves, 16 molecules/ions, 20,048 single-point energies (zip 0.9 MB)
Free sample size: 35 curves (20 method/basis combinations, restricted and unrestricted), 1,960 single-point energies, 3 molecules/ions
Format: full: Parquet + CSV (pes_points), CSV (spectroscopic_constants), one JSON per curve; sample: CSV
What's included (full edition): pes_points.parquet, pes_points.csv, spectroscopic_constants.csv, curves/*.json (one per curve), README.md, LICENSE.txt
Price: $5 USD; checkout may display the equivalent in your local currency
Buy URL (primary): https://buy.polar.sh/polar_cl_482YthCQeW6syJ0fjCYxI1RjOHG5SSutYAiOC2KvLf1
Licence (full edition): LicenseRef-QuailModel-Commercial (commercial use allowed, no resale of the data)
Licence (free sample): CC-BY-NC-SA-4.0
Validation: Our check of CCSD(T)/cc-pVTZ against experiment: bond lengths within 0.005 Angstrom for H2, LiH, HF, N2, CO, F2, HCl, O2; harmonic frequencies within ~10 cm-1 for 6 of 8 molecules (HF and O2 within ~60 cm-1).
Data source: computed (not measured) by QuailModel with PySCF; the workflow code was written with AI assistance
Catalog (all QuailModel datasets, catalog.json, llms.txt): https://quailrobot-quailmodel.static.hf.space
Last updated: 2026-10-10

Validation

Our check of CCSD(T)/cc-pVTZ against experiment: bond lengths within 0.005 Angstrom for H2, LiH, HF, N2, CO, F2, HCl, O2; harmonic frequencies within ~10 cm-1 for 6 of 8 molecules (HF and O2 within ~60 cm-1).

Price & licence

Full edition: $5 USD. One-time payment, instant download after checkout: https://buy.polar.sh/polar_cl_482YthCQeW6syJ0fjCYxI1RjOHG5SSutYAiOC2KvLf1
QuailModel Commercial Dataset Licence (SPDX: LicenseRef-QuailModel-Commercial): you may train, evaluate and ship models, including in commercial products. You may not resell or redistribute the dataset itself.
Free sample (this page): CC BY-NC-SA 4.0 - free for non-commercial use.

Limitations

Computed with PySCF, not measured; restricted (R) curves dissociate incorrectly by design - use the U flavour or the reference column.
244 points flagged as not fully converged (kept for transparency) - filter scf_converged / cc_converged.
76 failed curves were withheld, so not every method/molecule combination is present.

Custom dataset of YOUR object ($249)

Need data of YOUR object? Custom Object-Detection Dataset of Your Object (2,000 images), $249 USD -> order on Polar

Note: this is an image / object-detection service (not tabular data).
What you get: 2,000 labelled photoreal synthetic images (640x640 JPEG) of your own object or scenario (product, part, tool, drone, package, defect...), up to 3 classes, YOLO bounding boxes + data.yaml, train/val/test split, quality report
Licence: commercial use allowed
Price: $249 USD one-time; one round of adjustments included
Delivery: typically 3-5 business days after we receive your reference photos + rough dimensions
Optional sim-to-real test: send ~200 of your own labelled real images and we report how much the synthetic data improves a detector on them
Refund: full refund if we cannot deliver your request (14-day refund policy)
Limits: only objects you own or are allowed to use; no weapons or anything meant to harm people; no copied third-party 3D assets
Order URL: https://buy.polar.sh/polar_cl_AQu6LzRtqiQmKPlgPt0zePBtvWjJI4vULeFMQ4NLHH9
Details + contact: https://quailrobot-quailmodel.static.hf.space

This free sample: 35 curves (20 method/basis combinations, restricted and unrestricted), 1,960 single-point energies, 3 molecules/ions. Full commercial edition: 358 curves, 16 molecules/ions, 20,048 single-point energies (zip 0.9 MB). Fully synthetic data; summary, facts, validation and limitations are in the block above.

Files

pes_points (molecule, charge, multiplicity, basis, method, r_angstrom, energy_hartree, reference, s2, flags), spectroscopic_constants.csv, curves/*.json (one file per curve, full edition).

How it was made

Computed with standard, published quantum-chemistry methods (level of theory stated per record); nothing is measured or scraped.

Credits

No third-party data was used.

Licence

Sample edition: CC BY-NC-SA 4.0 (non-commercial). The full commercial edition is sold by QuailModel (see the buy link).

Disclosure

Generated by QuailModel with AI assistance (generator code written with an AI model); all data is synthetic / computer-generated. Validate on your own real data before production use.