Supplement Materials File

Figshare2025-12-22 更新2026-04-28 收录

声子散射

机器学习力场

数据链接：

https://figshare.com/articles/dataset/Supplement_Materials_File/30781139 数据链接链接失效反馈

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资源简介：

Supplementary Materials including details of ML force-field training, phonon dispersions, and three- and four-phonon scattering analyses.

创建时间：

2025-12-22

Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations

分子动力学

机器学习力场

The preprocessed datasets described in the paper: "Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations." Paper: https://arxiv.org

DataCite Commons2022-10-14 更新200

Scattering Coefficients of electroacoustic liner

声子散射

声吸收

Scattering coefficients measured in a 5x5 squared cross section duct, in the plane wave regime, with boundary treated by electroacoustic absorbers. See the ReadMe file for further information.

Mendeley Data2024-03-27 更新100

GAP interatomic potential for C60

机器学习力场

碳纳米材料模拟

This is a Gaussian approximation potential (GAP [1]) for carbon. The potential can be used to model general carbon systems, but is particularly geared towards modeling systems containing C60 molecules

NIAID Data Ecosystem60

colabfit/SAIT_semiconductors_ACS_2023_HfO_test

半导体材料

机器学习力场

SAIT半导体ACS 2023 HfO测试数据集包含来自SAIT半导体数据集的HfO配置。SAIT半导体数据集由两个丰富的数据集组成，分别针对重要的半导体薄膜材料氮化硅(SiN)和氧化铪(HfO)，这些数据集是为了发展机器学习力场(MLFFs)而收集的。在不同的条件下进行了DFT模拟，包括不同的初始结构、化学计量比、温度、应变和缺陷。数据集的列中存储了附加细节，以dataset_为前缀。该数据集包

Hugging Face2025-04-01 更新150

AIMD Trajectories

分子动力学

机器学习力场

All data are trajectory files generated from ab initio molecular dynamics (AIMD) calculations using PWmat. AIMD_data contains trajectories of various molecules (including TTE, DMC, EC, EA, DME, EGDME,

Figshare2025-11-14 更新70

Supplement Materials File

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相关数据集