MLatom input templates

NIAID Data Ecosystem2026-03-12 收录

计算化学模拟

机器学习势能面

数据链接：

https://figshare.com/articles/dataset/MLatom_input_templates/14680965 数据链接链接失效反馈

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资源简介：

Collection of input files for the MLatom program to perform training and evaluation of machine learning models.

创建时间：

2021-09-10

Facile C(sp 2 )/OR Bond Cleavage by Ru or Os

金属有机化学机理

计算化学模拟

Os(H)3ClL2 (L = PiPr3 or PtBu2Me) are shown to be useful “precursors” to “OsHClL2”, which react with vinyl ethers to form first an η2-olefin adduct and then isomerize to the carbenes, OsHCl[CMe(OR)]L2

NIAID Data Ecosystem60

Tobermorites DFT datasets for MLPs

密度泛函理论计算

机器学习势能面

Several DFT datasets derived from CP2K calculation.

Figshare2025-05-12 更新30

Mechanism of N–N Bond Formation by Transition Metal–Nitrosyl Complexes: Modeling Flavodiiron Nitric Oxide Reductases

酶催化机制

计算化学模拟

Nitric oxide (NO) has a number of important biological functions, including nerve signaling transduction, blood pressure control, and, at higher concentrations, immune defense. A number of pathogenic

Figshare2018-04-02 更新20

Multiphase GAP Model and Training Dataset for Hafnium dioxide

材料计算模拟

机器学习势能面

GAP model and training dataset for "Experimentally Driven Automated Machine-Learned Interatomic Potential for a Refractory Oxide". Phys. Rev. Lett. 126, 156002 (2021)

NIAID Data Ecosystem50

7th CCDC CSP blind test training data for AIMNet2 machine-learned neural network potentials

晶体结构预测

机器学习势能面

Training data used by Group 16 for both phases (structure generation and structure ranking) of the seventh CCDC CSP blind test. These target-specific datasets contain molecular clusters (n-mers) and t

DataCite Commons2025-06-12 更新30

MLatom input templates

资源简介：

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