TSFF_PLOS_2022

Name: TSFF_PLOS_2022
Creator: ColabFit
Published: 2024-03-28T20:38:59+08:00

DataCite Commons2024-03-28 更新2025-04-09 收录

力场参数化

酶模拟化学

数据链接：

https://materials.colabfit.org/id/DS_a0bxs66goqvv_0 数据链接链接失效反馈

官方服务：

资源简介：

One configuration of an enzyme: training data for a quantum-guided molecular mechanics model.

提供机构：

ColabFit

创建时间：

2024-03-28

CGM-MLP_natcomm2023_screening_amorphous_carbon_train

纳米材料

基底模型

2558 structures selected from the GAP-20 database. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interac

DataCite Commons2024-03-28 更新180

CGM-MLP_natcomm2023_Cu-C_deposition

纳米材料

催化沉积

Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Cu surface. This dataset was one of the datasets used in training during the process of producing an active learning dataset for

DataCite Commons2024-03-28 更新130

JARVIS Materials Project 84K

材料科学

材料设计

The JARVIS_Materials_Project_84K dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains 84,000 configurations of 3D materials

materials.colabfit.org90

BOTnet_ACAC_2022_test_600K_MD

分子动力学

量子化学

Test set of decorrelated geometries sampled from 600 K xTB MD. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2

DataCite Commons2024-03-28 更新130

W_LML-retrain_bulk_MD_test

材料计算模拟

位错-缺陷相互作用

Test set from W_LML-retrain dataset, containing bulk tungsten calculations. The W_LML-retrain dataset contains DFT calculations used in testing a linear-in-descriptor machine learning potential that a

DataCite Commons2024-03-28 更新110

TSFF_PLOS_2022

资源简介：

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