官方服务:
资源简介:
Siesta data used for ReaxFF fit
应用场景:
创建时间:
2022-06-13
相关数据集
Data for: Unit cell dilation technique for analyzing dilatometry data
Raw dilatometry data used for developing the Unit Cell Dilation (UCD) algorithm and the Masterfitter code implementing it.
NIAID Data Ecosystem90
WibBondIndexData.zip
This dataset is released in conjunction with the paper “Bond Order Predictions Using Deep Neural Networks." The dataset consists of 436,938 ordinary organic molecules, their geometries, and bond order
NIAID Data Ecosystem10
H2O adsorptions onto YF3 (101)
This dataset contains AMS-BAND electronic structures and pEDA+NOCV data (PBE+D3(BJ) / TZ2P / small frozen cores on all but Cl / ZORA / Gamma-point ) of H2O adsorptions onto a (2×2×4) unit cell large Y
Zenodo2023-03-31 更新00
Mode-Selective CuI Anchoring on Lignin-Inspired Fiber Interfaces: A DFT Cluster-Model Study — Computational Audit Dataset (v9.5)
Computational audit dataset accompanying the manuscript "Mode-Selective CuI Anchoring on Lignin-Inspired Fiber Interfaces: A DFT Cluster-Model Study" (Ursachi, submitted to ACS Applied Engineering Mat
DataCite Commons2026-05-03 更新20
Supporting datasets for "Dynamical Equilibrium between Brønsted and Lewis Sites in Zeolites: Framework-Associated Octahedral Aluminum"
Tar of directory tree containing input files for VASP and CASTEP calculations of local geometries and NMR parameters (both static and dynamic) for systems described in the manuscript, including CHA an
Zenodo2023-04-03 更新00



