colabfit/Cu_FHI-aims_NPJCM_2021

---
configs:
- config_name: default
data_files: "co/*.parquet"
- config_name: info
data_files: "ds.parquet"
license: cc-by-4.0
tags:
- molecular dynamics
- mlip
- interatomic potential
pretty_name: Cu FHI-aims NPJCM 2021
---
### <details><summary>Cite this dataset </summary>Lysogorskiy, Y., Oord, C., Bochkarev, A., Menon, S., Rinaldi, M., Hammerschmidt, T., Mrovec, M., Thompson, A., Csányi, G., Ortner, C., and Drautz, R. _Cu FHI-aims NPJCM 2021_. ColabFit, 2023. https://doi.org/10.60732/c712b78a</details>
#### This dataset has been curated and formatted for the ColabFit Exchange
#### This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_39v8vn61tlzl_0
#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
<br><hr>
# Dataset Name
Cu FHI-aims NPJCM 2021
### Description
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
### Dataset authors
Yury Lysogorskiy, Cas van der Oord, Anton Bochkarev, Sarath Menon, Matteo Rinaldi, Thomas Hammerschmidt, Matous Mrovec, Aidan Thompson, Gábor Csányi, Christoph Ortner, Ralf Drautz
### Publication
https://doi.org/10.1038/s41524-021-00559-9
### Original data link
https://doi.org/10.5281/zenodo.4734035
### License
CC-BY-4.0
### Number of unique molecular configurations
46327
### Number of atoms
307430
### Elements included
Cu
### Properties included
energy, atomic forces
<br>
<hr>

# Usage
- `ds.parquet` : Aggregated dataset information.
- `co/` directory: Configuration rows each include a structure, calculated properties, and metadata.
- `cs/` directory : Configuration sets are subsets of configurations grouped by some common characteristic. If `cs/` does not exist, no configurations sets have been defined for this dataset.
- `cs_co_map/` directory : The mapping of configurations to configuration sets (if defined).
<br>
#### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet)
- [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema)
- [Configuration schema](https://materials.colabfit.org/docs/configuration_schema)
- [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema)
- [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema)

配置项：
- config_name: default
data_files: "co/*.parquet"
- config_name: info
data_files: "ds.parquet"
许可证：cc-by-4.0
标签：
- 分子动力学（molecular dynamics）
- 机器学习原子间势（MLIP）
- 原子间势（interatomic potential）
友好名称：Cu FHI-aims NPJCM 2021
---
### <details><summary>引用此数据集</summary>Lysogorskiy, Y., Oord, C., Bochkarev, A., Menon, S., Rinaldi, M., Hammerschmidt, T., Mrovec, M., Thompson, A., Csányi, G., Ortner, C. 及 Drautz, R. 《Cu FHI-aims NPJCM 2021》. ColabFit, 2023. https://doi.org/10.60732/c712b78a</details>
#### 本数据集已针对 ColabFit 交换平台进行整理与格式化
#### 本数据集亦可在 ColabFit 交换平台获取：
https://materials.colabfit.org/id/DS_39v8vn61tlzl_0
#### 访问 ColabFit 交换平台，可按作者、数据集描述、元素组成等维度检索其他数据集。
https://materials.colabfit.org
<br><hr>
# 数据集名称
Cu FHI-aims NPJCM 2021
### 数据集描述
本数据集包含约46000个铜原子构型，涵盖小尺度团簇、块体结构、表面、界面、点缺陷以及随机改性变体，同时包含存在原子位移或原子缺失的构型。
### 数据集作者
Yury Lysogorskiy、Cas van der Oord、Anton Bochkarev、Sarath Menon、Matteo Rinaldi、Thomas Hammerschmidt、Matous Mrovec、Aidan Thompson、Gábor Csányi、Christoph Ortner、Ralf Drautz
### 发表文献
https://doi.org/10.1038/s41524-021-00559-9
### 原始数据链接
https://doi.org/10.5281/zenodo.4734035
### 许可证
CC-BY-4.0
### 唯一分子构型数量
46327
### 原子总数
307430
### 包含元素
Cu（铜）
### 包含属性
能量、原子受力
<br>
<hr>

# 使用说明
- `ds.parquet`：聚合数据集信息文件。
- `co/` 目录：每条构型行均包含原子结构、计算得到的属性及元数据。
- `cs/` 目录：构型集是按共同特征分组的构型子集。若不存在 `cs/` 目录，则说明本数据集未定义任何构型集。
- `cs_co_map/` 目录：构型与构型集的映射关系目录（若已定义）。
<br>
#### ColabFit 交换平台文档包含 Parquet 文件的解析说明与示例代码：
- [Parquet 文件解析：示例代码](https://materials.colabfit.org/docs/how_to_use_parquet)
- [数据集信息架构](https://materials.colabfit.org/docs/dataset_schema)
- [构型架构](https://materials.colabfit.org/docs/configuration_schema)
- [构型集架构](https://materials.colabfit.org/docs/configuration_set_schema)
- [构型集-构型映射架构](https://materials.colabfit.org/docs/cs_co_mapping_schema)