some questions about the "dpgen init_reaction"

[cui-hq]

Rencently I want to use the "init_reaction" to generate some initial conformations, when setting the machine.json, there is a little reference documents for me，now I guess it that the "reaxff", "build" and "fp" are essential in the machine.json, but when I write the information in "build", I don‘t know how to set the "command", by reading the code, I guess that it may create the input file for ab initio calculation, but what is the command, if I need to install other software? can you give me a finished machine.json? thank you very much.

[HuangJiameng]

You can refer to https://docs.deepmodeling.com/projects/dpgen/en/devel/init/init-reaction.html

[Anopaul]

The 'init_reaction' command is used to generate the initial dataset for the afterward training processes, partly the same as 'init_bulk' or 'init_surf'. The difference of it is that this command is suitable for small organic molecules like alkanes. When you would like to use the 'init_reaction' command, you need to install another software named 'mddatasetbuilder' (https://github.com/tongzhugroup/mddatasetbuilder)' for the 'build' part. Below is a sample for you to refer to.
machine.zip

[cui-hq]

thank you very much发自我的荣耀手机-------- 原始邮件 --------发件人： Anopaul ***@***.***>日期： 2022年11月24日周四 20:52收件人： deepmodeling/dpgen ***@***.***>抄送： cui-hq ***@***.***>, Author ***@***.***>主 题： Re: [deepmodeling/dpgen] some questions about the "dpgen init_reaction" (Discussion #1045) The 'init_reaction' command is used to generate the initial dataset for the afterward training processes, partly the same as 'init_bulk' or 'init_surf'. The difference of it is that this command is suitable for small organic molecules like alkanes. When you would like to use the 'init_reaction' command, you need to install another software named 'mddatasetbuilder' (https://github.com/tongzhugroup/mddatasetbuilder)' for the 'build' part. Below is a sample for you to refer to. machine.zip —Reply to this email directly, view it on GitHub, or unsubscribe.You are receiving this because you authored the thread.Message ID: ***@***.***>