DFT的matlab源代码-CatHub:Catalysis-Hub.org上用于SurfaceReactions数据库的PythonAPI，
DFT的matlab源代码介绍
CatHub在上提供了与Surface
Reactions数据库的接口。
该模块包括一个命令行界面，可用于访问和上传数据。
下面是一个简短的指南。
有关如何提交数据的详细信息，请参阅参考资料。
使用cathub
cli
cathub运行cathub
：
cathub
--help
或其任何子命令：
cathub
reactions
--help
例子
在Python中查询表面React数据库：
from
cathub.cathubsql
import
CathubSQL
#
To
get
data
on
catalysis-hub.org
db
=
CathubSQL()
#
Data
from
local
cathub
.db
file
db
=
CathubSQL('filename.db')
在熊猫数据框中获取React：
dataframe
=
db.get_dataframe(pub_id='PengRole2020',
include_atoms=False,
include_atoms=True,
#
include
atoms
in
da
文件下载
资源详情
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