coffeeontap/MatPES-RSCAN-2025.1

---
configs:
- config_name: default
data_files: "co/*.parquet"
- config_name: info
data_files: "ds.parquet"
license: bsd-3-clause
tags:
- molecular dynamics
- mlip
- interatomic potential
pretty_name: MatPES-RSCAN-2025.1
---
### <details><summary>Cite this dataset </summary>Kaplan, A. D., Liu, R., Qi, J., Ko, T. W., Deng, B., Riebesell, J., Ceder, G., Persson, K. A., and Ong, S. P. _MatPES-RSCAN-2025.1_. ColabFit, 2025. https://doi.org/None</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_q1zgft23gdbl_0
#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
<br><hr>
# Dataset Name
MatPES-RSCAN-2025.1
### Description
MatPES (Materials Potential Energy Surface) is a foundational PES dataset developed collaboratively by the Materials Virtual Lab and Materials Project. The v2025.1 r2SCAN release contains structures sampled via the DIRECT method from 300 K NpT molecular dynamics simulations seeded from Materials Project entries. Static DFT calculations were performed using VASP with the r2SCAN meta-GGA functional and MatPESStaticSet convergence settings optimized for energy, force, and stress calculations. There is a companion dataset calculated with the PBE functional (MatPES-PBE-2025.1).
### Dataset authors
Aaron D. Kaplan, Runze Liu, Ji Qi, Tsz Wai Ko, Bowen Deng, Janosh Riebesell, Gerbrand Ceder, Kristin A. Persson, Shyue Ping Ong
### Publication
https://doi.org/10.48550/arXiv.2503.04070
### Original data link
https://matpes.ai/
### License
BSD-3-Clause
### Number of unique molecular configurations
387856
### Number of atoms
3059679
### Elements included
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, H, He, Hf, Hg, Ho, I, In, Ir, K, Kr, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ne, Ni, Np, O, Os, P, Pa, Pb, Pd, Pm, Pr, Pt, Pu, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, U, V, W, Xe, Y, Yb, Zn, Zr
### Properties included
energy, atomic forces, cauchy stress
<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)

configs:
- 配置名称：default
数据文件：`co/*.parquet`
- 配置名称：info
数据文件：`ds.parquet`
许可证：BSD-3-Clause
标签：
- 分子动力学（molecular dynamics）
- 机器学习原子间势（MLIP）
- 原子间势（interatomic potential）
美观名称：MatPES-RSCAN-2025.1
---
### <details><summary>引用本数据集</summary>Kaplan, A. D.、Liu, R.、Qi, J.、Ko, T. W.、Deng, B.、Riebesell, J.、Ceder, G.、Persson, K. A. 与 Ong, S. P.：*MatPES-RSCAN-2025.1*，ColabFit，2025。https://doi.org/None</details>
#### 本数据集已针对ColabFit Exchange完成整理与格式化
#### 本数据集亦可在ColabFit Exchange获取：
https://materials.colabfit.org/id/DS_q1zgft23gdbl_0
#### 访问ColabFit Exchange可按作者、数据集描述、元素组成等维度检索更多数据集：
https://materials.colabfit.org
<br><hr>
# 数据集名称
MatPES-RSCAN-2025.1
### 数据集描述
材料势能面（MatPES，Materials Potential Energy Surface）是由材料虚拟实验室（Materials Virtual Lab）与材料项目（Materials Project）联合开发的基础势能面数据集。本次发布的v2025.1 r2SCAN版本包含通过DIRECT算法从以材料项目条目为初始条件的300 K恒温恒压（NpT）分子动力学模拟中采样得到的原子结构。研究采用VASP软件，结合r2SCAN meta-GGA泛函与针对能量、原子力和应力计算优化的MatPESStaticSet收敛参数，完成了静态密度泛函理论（DFT）计算。另有配套数据集采用PBE泛函进行计算（MatPES-PBE-2025.1）。
### 数据集作者
Aaron D. Kaplan、Runze Liu、季琦、Ko Tsz Wai、邓博文、Janosh Riebesell、Gerbrand Ceder、Kristin A. Persson、Shyue Ping Ong
### 发表链接
https://doi.org/10.48550/arXiv.2503.04070
### 原始数据链接
https://matpes.ai/
### 许可证
BSD-3-Clause
### 唯一分子构型数量
387856
### 原子总数
3059679
### 包含元素
Ac、Ag、Al、Ar、As、Au、B、Ba、Be、Bi、Br、C、Ca、Cd、Ce、Cl、Co、Cr、Cs、Cu、Dy、Er、Eu、F、Fe、Ga、Gd、Ge、H、He、Hf、Hg、Ho、I、In、Ir、K、Kr、La、Li、Lu、Mg、Mn、Mo、N、Na、Nb、Nd、Ne、Ni、Np、O、Os、P、Pa、Pb、Pd、Pm、Pr、Pt、Pu、Rb、Re、Rh、Ru、S、Sb、Sc、Se、Si、Sm、Sn、Sr、Ta、Tb、Tc、Te、Th、Ti、Tl、Tm、U、V、W、Xe、Y、Yb、Zn、Zr
### 包含属性
能量、原子力、柯西应力
<br>
<hr>

# 使用说明
- `ds.parquet`：聚合后的数据集信息文件。
- `co/` 目录：每个配置行均包含原子结构、计算得到的属性与元数据。
- `cs/` 目录：配置集是按某一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配置集。
- `cs_co_map/` 目录：构型与配置集的映射关系文件（若已定义配置集）。
<br>
#### ColabFit Exchange官方文档包含Parquet文件解析的相关说明与示例代码：
- [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)
- [配置集架构](https://materials.colabfit.org/docs/configuration_set_schema)
- [配置集-构型映射架构](https://materials.colabfit.org/docs/cs_co_mapping_schema)