README.md

---
license: cc0-1.0
tags:
  - ANI-1x
  - MACE
  - molecular dynamics
  - HDF5
  - extxyz
  - machine learning potential
language:
  - en
  - zh
---

<p align="center">
  <strong>
    <span style="font-size: 30px;">ANI-1x</span>
  </strong>
</p>

## Dataset Description
The ANI-1x dataset is a molecular-configuration dataset for training and evaluation. The data package contains training, validation, and test HDF5 shards, along with a statistics JSON file and auxiliary extxyz files. Its fields are consistent with the energy and force fields in the MACE ANI-1x configuration, making it a standard benchmark dataset for learning and validating machine-learning interatomic potentials with MACE.

The element set consists of H, C, N, and O. The original ANI-1x data comes from [ANI-1x datasets (FigShare)](https://springernature.figshare.com/collections/The_ANI-1ccx_and_ANI-1x_data_sets_coupled-cluster_and_density_functional_theory_properties_for_molecules/4712477); this repository is the companion data package for OneScience MACE training and evaluation examples.

The current data package contains approximately 30 files.

## Supported Tasks
This standardized data repository provides the complete data package for the ANI-1x example, including training, validation, and test sets. It can be used for:
- Training and validation of potential-energy-surface models for molecular configurations
- Potential-energy-surface fitting for molecular dynamics simulations
- Functional testing and benchmark evaluation of the MACE framework

## Dataset Format and Structure

The data files are located in the `data/ani1x/` directory:

| File Path | Format | shape / Content | Description |
|---|---|---|---|
| `ani1x/ANI1x_cc_DFT_rc5_train/train_*.h5` | HDF5 | `[N_frames, N_atoms]` | Training set, with 8 shards in total |
| `ani1x/ANI1x_cc_DFT_rc5_val/val_*.h5` | HDF5 | `[N_frames, N_atoms]` | Validation set, with 8 shards in total |
| `ani1x/ANI1x_cc_DFT_rc5_test/Default__*.h5` | HDF5 | `[N_frames, N_atoms]` | Test set, with 8 shards in total |
| `ani1x/ANI1x_cc_DFT_rc5_statistics.json` | JSON | Statistical information | Contains `atomic_energies`, `avg_num_neighbors`, `mean`, `std`, `atomic_numbers`, and `r_max` |
| `ani1x/ani1x_train.xyz` | extxyz | `[N_frames, N_atoms]` | Auxiliary training-set file |
| `ani1x/ani1x_test.xyz` | extxyz | `[N_frames, N_atoms]` | Auxiliary test-set file |
| `ani1x/ani1x_cc_dft.xyz` | extxyz | `[N_frames, N_atoms]` | Auxiliary file for the full dataset |
| `metadata/sha256_manifest.txt` | SHA256 | Checksum manifest | File-integrity verification |

### HDF5 Data Format

The HDF5 file structure is `config_batch_*/config_*`. Each configuration contains:

| Path | dtype | shape | Description |
|---|---|---|---|
| `atomic_numbers` | `int64` | `[N_atoms]` | Atomic numbers |
| `positions` | `float64` | `[N_atoms, 3]` | Atomic coordinates, in Å |
| `cell` | `float64` | `[3, 3]` | Periodic cell matrix |
| `pbc` | `bool` | `[3]` | Periodic boundary conditions |
| `properties/energy` | `float64` | Scalar | Total configuration energy, in eV |
| `properties/forces` | `float64` | `[N_atoms, 3]` | Atomic forces, in eV/Å |

## How to Use the Dataset

Download the dataset:

```bash
hf download --dataset OneScience-Sugon/ani1x --local-dir ./data
```


## Official OneScience Information

| Platform | OneScience Main Repository | Skills Repository |
|---|---|---|
| Gitee | https://gitee.com/onescience-ai/onescience | https://gitee.com/onescience-ai/oneskills |
| GitHub | https://github.com/onescience-ai/OneScience | https://github.com/onescience-ai/oneskills |

## Limitations and License

This dataset is the example data for MACE ANI-1x; it does not contain any newly generated samples or alter the original data. The original data comes from ANI-1x datasets (FigShare), with calculations performed at the wB97X/6-31G(d) level.

- **Original Source**: https://springernature.figshare.com/collections/The_ANI-1ccx_and_ANI-1x_data_sets_coupled-cluster_and_density_functional_theory_properties_for_molecules/4712477
- **GitHub Repository**: https://github.com/aiqm/ANI1x_datasets
- **License**: CC0 1.0 Universal (public domain dedication)

When using the ANI-1x dataset, please cite:

- Smith, J. S.; Nebgen, B.; Lubbers, N.; Isayev, O.; Roitberg, A. E. Less Is More: Sampling Chemical Space with Active Learning. *J. Chem. Phys.* **2018**, *148* (24), 241733. https://doi.org/10.1063/1.5023802
- Smith, J. S.; Zubatyuk, R.; Nebgen, B.; Lubbers, N.; Barros, K.; Roitberg, A. E.; Isayev, O.; Tretiak, S. The ANI-1ccx and ANI-1x Data Sets, Coupled-Cluster and Density Functional Theory Properties for Molecules. *Sci. Data* **2020**, *7*, 134. https://doi.org/10.1038/s41597-020-0473-z