MaterialsAtlas Dataset

ANI-1x / ANI-1ccx

Name: ANI-1x / ANI-1ccx
Published: 2026-06-13T19:14:45.744810+00:00
License: See source

animoleculesenergy-forcesneural-potentialsdatasetsmaterials-dataresearch-grade

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ANI-1x / ANI-1ccx is a research-grade molecular conformation dataset focused on molecular conformers, energies, and force-related labels for training ANI-family neural network potentials and molecular MLIPs. It is useful for graduate-level materials research, reproducible benchmarking, model training, validation, and comparison across computational, experimental, or characterization workflows.

Citation: ANI-1x / ANI-1ccx. Materials dataset resource. https://qcawebapps.molssi.org/

Acknowledgement: Curated by MaterialsAtlas Open Resources from public data portals, official project pages, benchmark suites, repositories, and publication-linked archives.

TypeDataset

DomainQuantum chemistry dataset

LicenseSee source

Contributorsqcawebapps.molssi.org