---
dataset_info:
  features:
  - name: nr_atoms
    dtype: int64
  - name: atomic_types_z
    sequence: int32
  - name: atomic_positions
    sequence:
      sequence: float64
  - name: lattice_nsc
    sequence: int32
  - name: lattice_origin
    sequence: float64
  - name: lattice_vectors
    sequence:
      sequence: float64
  - name: boundary_condition
    sequence:
      sequence: int32
  - name: h_matrix
    sequence:
      sequence: float64
  - name: s_matrix
    sequence:
      sequence: float64
  splits:
  - name: nr_atoms_8
    num_bytes: 11506440
    num_examples: 66
  - name: nr_atoms_32
    num_bytes: 33281328
    num_examples: 12
  - name: nr_atoms_2
    num_bytes: 259532
    num_examples: 23
  - name: nr_atoms_3
    num_bytes: 4090160
    num_examples: 164
  download_size: 47081770
  dataset_size: 49137460
configs:
- config_name: default
  data_files:
  - split: nr_atoms_8
    path: data/nr_atoms_8-*
  - split: nr_atoms_32
    path: data/nr_atoms_32-*
  - split: nr_atoms_2
    path: data/nr_atoms_2-*
  - split: nr_atoms_3
    path: data/nr_atoms_3-*
license: mit
tags:
- chemistry
- materials
pretty_name: aBN
---
### **Card Description for Dataset**

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**Dataset Name:** Atomic Structures and H/S Matrices of aBN Configurations
**Description:**
This dataset contains computationally generated atomic structures of amorphous boron nitride (aBN) with various configurations containing 2, 3, 8, 32, and 64 atoms per unit. Each structure is described by its atomic positions, lattice properties, and associated Hamiltonian (H) and overlap (S) matrices, which are commonly used in quantum mechanical simulations and electronic structure calculations.

---

**Features:**
1. **nr_atoms:** Number of atoms in the structure (2, 3, 8, 32, 64).
2. **atomic_types_z:** Atomic types represented by their atomic numbers.
3. **atomic_positions:** Cartesian coordinates of the atoms.
4. **lattice_nsc:** Lattice scaling factors.
5. **lattice_origin:** Origin of the lattice system.
6. **lattice_vectors:** Lattice vectors defining the cell geometry.
7. **boundary_condition:** Boundary conditions applied to the system (e.g., periodic).
8. **h_matrix:** Hamiltonian matrix representing the quantum mechanical interactions.
9. **s_matrix:** Overlap matrix describing the basis set overlap.

---

**Use Cases:**
This dataset is suitable for research and applications in materials science, quantum chemistry, and machine learning for materials discovery. It can be used for:
- Developing and validating machine learning models for predicting electronic properties.
- Benchmarking models for predicting H and S matrix base on the atomic structure.
- Understanding the structural and electronic properties of amorphous boron nitride at different scales.

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**Splits:**
The dataset is organized into splits based on the number of atoms per structure:
- `nr_atoms_2`
- `nr_atoms_3`
- `nr_atoms_8`
- `nr_atoms_32`
- `nr_atoms_64`

Each split corresponds to structures with the specified number of atoms, enabling targeted analysis or model training.

---

**Licensing:**
Specify the license under MIT license.

**Citation:**
If using this dataset, please cite the source or include the following acknowledgment:
*" xxxxx"*

---