Matbench_perovskites

The Matbench_perovskites dataset is a Matbench v0.1 test dataset for predicting formation energy from crystal structure. Adapted from an original dataset generated by Castelli et al. Refer to the Automatminer/Matbench publication for more details. This dataset contains the energy of formation of the entire 5-atom perovskite cell in eV as calculated by RPBE GGA-DFT. Note the reference state for oxygen was computed from oxygen's chemical potential in water vapor, not as oxygen molecules, to reflect the application for which these perovskites were studied. Matbench is an automated leaderboard for benchmarking state of the art ML algorithms predicting a diverse range of solid materials' properties. It is hosted and maintained by the Materials Project.

Matbench_perovskites 数据集是Matbench v0.1版本的测试数据集，用于基于晶体结构预测材料形成能。该数据集改编自Castelli等人构建的原始数据集，更多细节请参阅Automatminer与Matbench的相关研究文献。本数据集包含通过RPBE GGA-DFT方法计算得到的完整5原子钙钛矿晶胞的形成能，单位为电子伏特（eV）。请注意：本数据集的氧参考态通过水蒸气中氧的化学势计算得到，而非以氧气分子作为参考，以贴合该类钙钛矿的实际研究应用场景。Matbench 是一个自动化排行榜平台，用于基准测试各类用于预测固态材料属性的最先进机器学习（Machine Learning）算法。该平台由Materials Project（材料项目）托管并维护。

搜集汇总

背景与挑战

背景概述

Matbench_perovskites是一个用于预测晶体结构形成能量的测试数据集，包含18,926个配置和94,630个原子，使用DFT-rPBE方法和GPAW软件计算。该数据集来源于Materials Project，旨在为材料科学领域的机器学习算法提供基准测试。