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Suman Bhasker
Mar 4
aenet-lammps interface
Hello, I am interested in using some features that are available in the latest LAMMPS version with
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aenet-lammps interface
Hello, I am interested in using some features that are available in the latest LAMMPS version with
Mar 4
Ragab Abdelghany
,
Jessie Manopo
2
Jan 4
How to extract the symmetry functions?
I think you can look up it in load_TrnSet_ASCII function on the trainset.F90 code. This is what I got
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How to extract the symmetry functions?
I think you can look up it in load_TrnSet_ASCII function on the trainset.F90 code. This is what I got
Jan 4
Arun Kumar Diwakar ch22m005
10/10/23
R: Getting errror while running aenet-Lammps simulation
Dear AENET community, I'm encountering an error when running the aenet-lammps simulation. Despite
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R: Getting errror while running aenet-Lammps simulation
Dear AENET community, I'm encountering an error when running the aenet-lammps simulation. Despite
10/10/23
Maxi Ramos
,
Alexander Urban
4
3/14/23
Descriptors visualization and comparisson
Hi Maxi, The tool trnset2ASCII.x (included with ænet) can convert training set files to a text format
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Descriptors visualization and comparisson
Hi Maxi, The tool trnset2ASCII.x (included with ænet) can convert training set files to a text format
3/14/23
ph21...@smail.iitm.ac.in
, …
Artrith, N. (Nong)
7
2/27/23
Error in compiling lammps after interfacing with AENET
Dear Babuji, You can take the energy of an H2 molecule or a bulk H2 crystal structure and take the
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Error in compiling lammps after interfacing with AENET
Dear Babuji, You can take the energy of an H2 molecule or a bulk H2 crystal structure and take the
2/27/23
ganesh reddy
,
Artrith, N. (Nong)
3
1/20/23
Dear Dr. Artrith
Hi K. Ganesh, Please use the energy (eg, DFT, if your CH4 database based on DFT) for one single atom
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Dear Dr. Artrith
Hi K. Ganesh, Please use the energy (eg, DFT, if your CH4 database based on DFT) for one single atom
1/20/23
Kacper Drużbicki
11/29/22
[Job Offer] Two Postdoctoral Positions in San Sebastian - Experiments & Modeling
Dear aenet users, Please forgive me putting this here, but I feel that the opportunity might be
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[Job Offer] Two Postdoctoral Positions in San Sebastian - Experiments & Modeling
Dear aenet users, Please forgive me putting this here, but I feel that the opportunity might be
11/29/22
Nicholas Martinez
,
Alexander Urban
3
10/13/22
Very high atomic forces with accurate potential in MD simulation
Ah okay, thank you for the insight On Tuesday, October 11, 2022 at 10:18:09 AM UTC-5 au2...@columbia.
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Very high atomic forces with accurate potential in MD simulation
Ah okay, thank you for the insight On Tuesday, October 11, 2022 at 10:18:09 AM UTC-5 au2...@columbia.
10/13/22
Ruhan Thirayatorn
, …
Nicholas Martinez
4
10/11/22
Error ModuleNotFoundError: No module named 'aenet.ase_calculator'
Alex, Thank you for the suggestions. Just to clarify, I'm using Mac and I've successfully
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Error ModuleNotFoundError: No module named 'aenet.ase_calculator'
Alex, Thank you for the suggestions. Just to clarify, I'm using Mac and I've successfully
10/11/22
Suman Bhasker
, …
Alana Xiang
4
8/30/22
Forces in the input xsf files
Thank you Vaidish and Alana for your inputs! Suman On Thursday, August 25, 2022 at 4:53:59 PM UTC-7
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Forces in the input xsf files
Thank you Vaidish and Alana for your inputs! Suman On Thursday, August 25, 2022 at 4:53:59 PM UTC-7
8/30/22
Sachin Gautham M B ch19d020
4/18/22
AENET-MD simulation error
Dear Dr. Artrith: I have been using aenet extensively for predicting a generic polymer nanocomposite
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AENET-MD simulation error
Dear Dr. Artrith: I have been using aenet extensively for predicting a generic polymer nanocomposite
4/18/22
Fahdzi Muttaqien
, …
Ikutaro Hamada
5
2/5/22
XSF file for Training
Hi Nong, Hope all is well with you, too. I realized that I did not consider comment lines in XSF
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XSF file for Training
Hi Nong, Hope all is well with you, too. I realized that I did not consider comment lines in XSF
2/5/22
Jiahao Zhang
,
Artrith, N. (Nong)
6
2/2/22
speed in scaling up
Hi Jiahao, It is correct that LAMMPS is linked with the serial version of 'libaenet'. LAMMPS
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speed in scaling up
Hi Jiahao, It is correct that LAMMPS is linked with the serial version of 'libaenet'. LAMMPS
2/2/22
lingzhi cao
,
TCHAKOUA THEOPHILE
2
12/1/21
When will the training force version be released
Does anyone have an idea about the training force version? is it already releases? Thanks! T, -------
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When will the training force version be released
Does anyone have an idea about the training force version? is it already releases? Thanks! T, -------
12/1/21
Artrith, N. (Nong)
11/14/21
AENET tutorial (Deepnote) at the 2021 Psi-k ML interatomic potentials workshop
Dear ænet community, For your information, I prepared an ænet tutorial for the Psi-k MLIP workshop
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AENET tutorial (Deepnote) at the 2021 Psi-k ML interatomic potentials workshop
Dear ænet community, For your information, I prepared an ænet tutorial for the Psi-k MLIP workshop
11/14/21
Kacper Drużbicki
10/16/21
PhD Opportunity in San Sebastian [structure, dynamics, spectroscopy, modelling, hybrid perovskites]
Dear All, We have secured funding for a PhD in our group starting in 2022, a summary of the project
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PhD Opportunity in San Sebastian [structure, dynamics, spectroscopy, modelling, hybrid perovskites]
Dear All, We have secured funding for a PhD in our group starting in 2022, a summary of the project
10/16/21
Daniel Massote
, …
Artrith, N. (Nong)
5
8/19/21
GPU implementation of aenet
Dear Emine, Daniel, and ænet community, In my opinion, there is value in having multiple open source
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GPU implementation of aenet
Dear Emine, Daniel, and ænet community, In my opinion, there is value in having multiple open source
8/19/21
Saeed Pourasad
,
Tobias Morawietz
2
8/18/21
AENET-LAMMPS and water model
Dear Saeed,great to hear that the AENET-LAMMPS implementation went smoothly.The water model is
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AENET-LAMMPS and water model
Dear Saeed,great to hear that the AENET-LAMMPS implementation went smoothly.The water model is
8/18/21
Artrith, N. (Nong)
7/28/21
AENET-LAMMPS and AENET-TINKER
Dear ænet community, In case you are working on ænet and would like to use your ANN potentials to run
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AENET-LAMMPS and AENET-TINKER
Dear ænet community, In case you are working on ænet and would like to use your ANN potentials to run
7/28/21
Daniel Massote
4/28/21
ASE calculator parallelization
Dear all, thanks to all explanation from Nong and the materials provided, I was able to generate and
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ASE calculator parallelization
Dear all, thanks to all explanation from Nong and the materials provided, I was able to generate and
4/28/21
brian.w....@gmail.com
, …
Daniel Massote
8
4/14/21
Q&A
Python Interface Question
Thanks for helping out. Best, Daniel On Wednesday, April 14, 2021 at 3:04:28 PM UTC-3 na2782 wrote:
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aenet
Q&A
Python Interface Question
Thanks for helping out. Best, Daniel On Wednesday, April 14, 2021 at 3:04:28 PM UTC-3 na2782 wrote:
4/14/21
VAIDISH SUMARIA
2/24/21
double free or corruption (out)
What might be the reason for getting "double free or corruption (out)" error while using
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double free or corruption (out)
What might be the reason for getting "double free or corruption (out)" error while using
2/24/21
Prachi Gupta
,
Nongnuch Artrith
4
2/1/21
use AENET generated descriptors in python
Thanks very much Maxi. Yes, this only works as serial library. And it is easiest with GNU Fortran.
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use AENET generated descriptors in python
Thanks very much Maxi. Yes, this only works as serial library. And it is easiest with GNU Fortran.
2/1/21
Zhenling Wang
, …
VAIDISH SUMARIA
6
1/30/21
Fwd: Installing AENet
Hey Zhenling, Were you able to figure out the issue? I think It has to do with memory, but I am not
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Fwd: Installing AENet
Hey Zhenling, Were you able to figure out the issue? I think It has to do with memory, but I am not
1/30/21
Nongnuch Artrith
12/12/20
Machine Learning Workshop on December 13-15, 2020
Dear ænet community, Hope all is well with you and your family. I would like to let you know that we
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Machine Learning Workshop on December 13-15, 2020
Dear ænet community, Hope all is well with you and your family. I would like to let you know that we
12/12/20
Fahdzi Muttaqien
12/11/20
Optimized structure(s)
Dear Dr. Nongnuch Artrith, Hello all Aenet forum discussion members, I hope this email finds you well
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Optimized structure(s)
Dear Dr. Nongnuch Artrith, Hello all Aenet forum discussion members, I hope this email finds you well
12/11/20
VAIDISH SUMARIA
12/8/20
Comparing "similarity" of structures using descriptors
Hello all, I was wondering is anyone has tried using the invariant descriptors generated either by
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Comparing "similarity" of structures using descriptors
Hello all, I was wondering is anyone has tried using the invariant descriptors generated either by
12/8/20
Nongnuch Artrith
11/29/20
Re: Clarification
Dear Nidhish, Thank you for your email ! To address your questions: Q1. If both refer to energies per
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Re: Clarification
Dear Nidhish, Thank you for your email ! To address your questions: Q1. If both refer to energies per
11/29/20
Sudarsan m pai
,
troydl...@gmail.com
4
11/16/20
Doubts related to NNPs
Hi, a)Should the unit cell be repeated before considering the cutoff sphere for symmetry functions?(I
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Doubts related to NNPs
Hi, a)Should the unit cell be repeated before considering the cutoff sphere for symmetry functions?(I
11/16/20
Ali Hamedani
, …
anirudd...@gmail.com
6
11/12/20
Q&A
Coupling NNP with other Potentials
Hi Ali, I would like to know if you have been able to couple NNP with other potentials. I am trying
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aenet
Q&A
Coupling NNP with other Potentials
Hi Ali, I would like to know if you have been able to couple NNP with other potentials. I am trying
11/12/20