XSF file for Training

[Fahdzi Muttaqien]

Dear all,

I would like to know whether we can use single XSF file, containing all the geometry database,

for the training process.

So far, I use separate XSF file for each geometry database as showed in TiO2 example.

Secondly, are the forces data in XSF file mandatory?

Thanks,

Fahdzi Muttaqien

[Artrith, N. (Nong)]

Dear Fahdzi Muttaqien,

XSF files with multiple structures are currently not supported. If this is a feature that you are interested in, please create an issue on GitHub. Also, the force information currently needs to be present in the XSF files. If you don’t have forces, you could simply set all to zero.

Best regards,

Nong

=========================

Nongnuch Artrith, 

Assistant Professor

Debye Institute for Nanomaterials Science, Utrecht University

David de Wiedgebouw, Office 4.66, Universiteitsweg 99, 3584 CG Utrecht

Email: n.ar...@uu.nl

Phone: +31-6-28-15-97-99

Web: https://www.uu.nl/staff/NArtrith

---

From: ae...@googlegroups.com <ae...@googlegroups.com> on behalf of Fahdzi Muttaqien <fahdzi.m...@gmail.com>
Sent: Friday, February 4, 2022 11:08 AM
To: ae...@googlegroups.com <ae...@googlegroups.com>; nongnuch...@gmail.com <nongnuch...@gmail.com>
Subject: [aenet] XSF file for Training

 

[Ikutaro Hamada]

Dear Nong and Fahdzi,

I wrote a fortran program and bash script to split animated XSF into multiple XSF files.

https://github.com/ikuhamada/axsf2xsf

Please let me know if you need other features.

HTH

Best,
Ikutaro

---
Ikutaro Hamada
Department of Precision Engineering
Graduate School of Engineering
Osaka University
2-1 Yamada-Oka, Suita, Osaka 565-0871, Japan
iha...@prec.eng.osaka-u.ac.jp
Tel: +81-6-6879-7289
Fax:+81-6-6879-7290

> On Feb 6, 2022, at 1:56, 'Artrith, N. (Nong)' via aenet <ae...@googlegroups.com> wrote:
>
> Dear Fahdzi Muttaqien,
>
> XSF files with multiple structures are currently not supported. If this is a feature that you are interested in, please create an issue on GitHub. Also, the force information currently needs to be present in the XSF files. If you don’t have forces, you could simply set all to zero.
>
> Best regards,
> Nong
>
>
> =========================
> Nongnuch Artrith,
> Assistant Professor
> Debye Institute for Nanomaterials Science, Utrecht University
> David de Wiedgebouw, Office 4.66, Universiteitsweg 99, 3584 CG Utrecht
> Email: n.ar...@uu.nl
> Phone: +31-6-28-15-97-99
> Web: https://www.uu.nl/staff/NArtrith
>

> From: ae...@googlegroups.com <ae...@googlegroups.com> on behalf of Fahdzi Muttaqien <fahdzi.m...@gmail.com>
> Sent: Friday, February 4, 2022 11:08 AM
> To: ae...@googlegroups.com <ae...@googlegroups.com>; nongnuch...@gmail.com <nongnuch...@gmail.com>
> Subject: [aenet] XSF file for Training
>
> Dear all,
>
>
> I would like to know whether we can use single XSF file, containing all the geometry database,
> for the training process.
> So far, I use separate XSF file for each geometry database as showed in TiO2 example.
> Secondly, are the forces data in XSF file mandatory?
>
>
>
> Thanks,
> Fahdzi Muttaqien

> --
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[Artrith, N. (Nong)]

Dear Ikutaro,

Nice!  I hope you are well.

Thank you very much for sharing your ​axsf2xsf tools.

Best regards,

Nong

---

From: Ikutaro Hamada <iha...@prec.eng.osaka-u.ac.jp>
Sent: Sunday, February 6, 2022 1:04 AM
To: Artrith, N. (Nong) <n.ar...@uu.nl>; Fahdzi Muttaqien <fahdzi.m...@gmail.com>
Cc: ae...@googlegroups.com <ae...@googlegroups.com>; nongnuch...@gmail.com <nongnuch...@gmail.com>
Subject: Re: [aenet] XSF file for Training

 

[Ikutaro Hamada]

Hi Nong,

Hope all is well with you, too.

I realized that I did not consider comment lines in XSF files when I wrote them, and they need to be used with caution.
Will take care of them in near future.

Best,
Ikutaro

> On Feb 6, 2022, at 9:12, 'Artrith, N. (Nong)' via aenet <ae...@googlegroups.com> wrote:
>
> Dear Ikutaro,
>
> Nice! I hope you are well.
>
> Thank you very much for sharing your ​axsf2xsf tools.
>
> Best regards,
> Nong
>
>

> --
> You received this message because you are subscribed to the Google Groups "aenet" group.
> To unsubscribe from this group and stop receiving emails from it, send an email to aenet+un...@googlegroups.com.

> To view this discussion on the web visit https://groups.google.com/d/msgid/aenet/DBAPR05MB7477F8AE37564AFA96F12BD0F62B9%40DBAPR05MB7477.eurprd05.prod.outlook.com.