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Code and Data for "Routescore: Punching the Ticket to More Efficient Materials Development"

NIAID Data Ecosystem2026-03-13 收录

材料性能优化

计算材料学

数据链接：

https://zenodo.org/record/5106658 数据链接链接失效反馈

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资源简介：

Code and dataset for the manuscript "Routescore: Punching the Ticket to More Efficient Materials Development" by Seifrid, et al.

应用场景：

创建时间：

2021-11-04

晶体结构表征

计算材料学

Mg5Te crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Te atoms to

DataCite Commons2021-02-04 更新100

Materials Data on Pr(Ni2B)6 by Materials Project

晶体结构表征

计算材料学

Pr(Ni2B)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Pr3+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Pr–B

DataCite Commons2021-02-04 更新70

Materials Data on Ba2MgGe2O7 by Materials Project

计算材料学

晶体结构解析

Ba2MgGe2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distanc

DataCite Commons2021-02-04 更新60

Materials Data on MnCo3 by Materials Project

晶体结构分析

计算材料学

Co3Mn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded to twelve equivalent Co atoms to form MnCo12 cuboctahedra t

DataCite Commons2021-02-05 更新70

Materials Data on TbZn12 by Materials Project

晶体结构表征

计算材料学

TbZn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to twenty Zn atoms. There are a spread of Tb–Zn bond distances ran

DataCite Commons2021-02-04 更新70

Code and Data for "Routescore: Punching the Ticket to More Efficient Materials Development"

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