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여강모
, …
Nongnuch Artrith
3
1/30/20
Q&A
What is '__svml_ceil2' ?
Dear 여강모 and Vaidish, The first warning is due to a change in ASE. In recent versions of ASE, the
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aenet
Q&A
What is '__svml_ceil2' ?
Dear 여강모 and Vaidish, The first warning is due to a change in ASE. In recent versions of ASE, the
1/30/20
XIN CHEN
,
Nongnuch Artrith
6
7/3/19
Q&A
Some problems in calculating the forces
Dear Nong, When you use the analytical derivatives to calculate the force, do you consider the
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aenet
Q&A
Some problems in calculating the forces
Dear Nong, When you use the analytical derivatives to calculate the force, do you consider the
7/3/19
Maxi Ramos
,
Nongnuch Artrith
3
4/29/19
Q&A
Problem with fingerprints for CH4
Dear Nong, Thank you for answering so quickly. I didn't try including C in the ENV without
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aenet
Q&A
Problem with fingerprints for CH4
Dear Nong, Thank you for answering so quickly. I didn't try including C in the ENV without
4/29/19
gen...@ucla.edu
,
Nongnuch Artrith
3
4/15/19
Q&A
extract the numbers in the neural network
Dear Dr. Artrith, Thanks. I will check it out. Best Geng On Mon, Apr 15, 2019 at 8:35 PM Nongnuch
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aenet
Q&A
extract the numbers in the neural network
Dear Dr. Artrith, Thanks. I will check it out. Best Geng On Mon, Apr 15, 2019 at 8:35 PM Nongnuch
4/15/19
Alejandro Rivero
,
Nongnuch Artrith
3
4/16/19
Q&A
fingerprint values
Dear Dr. Artrith, Thank you very much for your answer. After understanding how the fingerprint values
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aenet
Q&A
fingerprint values
Dear Dr. Artrith, Thank you very much for your answer. After understanding how the fingerprint values
4/16/19
nikita...@aggiemail.usu.edu
,
Nongnuch Artrith
6
4/8/19
Q&A
Application of potential to structures of n+1 atoms
Nikita, 'predict.x' does not expect energy or forces in the xsf files. So you can just omit
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aenet
Q&A
Application of potential to structures of n+1 atoms
Nikita, 'predict.x' does not expect energy or forces in the xsf files. So you can just omit
4/8/19
wan...@vt.edu
,
Nongnuch Artrith
2
2/14/19
Q&A
How to calculate RMSE correctly?
Dear Shih-Han, The TiO2 data set contains several structures generated from distortion of the crystal
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aenet
Q&A
How to calculate RMSE correctly?
Dear Shih-Han, The TiO2 data set contains several structures generated from distortion of the crystal
2/14/19
chooj...@gmail.com
,
Nongnuch Artrith
4
2/14/19
Q&A
Input file aenet -md.py
Hi Christian, I am sorry, you are right. In the current version of 'aenet-md' the file format
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aenet
Q&A
Input file aenet -md.py
Hi Christian, I am sorry, you are right. In the current version of 'aenet-md' the file format
2/14/19
chooj...@gmail.com
,
Nongnuch Artrith
2
2/5/19
Q&A
Restart Calculation
Hi Christian, The restart mechanism depends on the MD software that you use and is independent of the
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aenet
Q&A
Restart Calculation
Hi Christian, The restart mechanism depends on the MD software that you use and is independent of the
2/5/19
藤岡芳弥
,
Nongnuch Artrith
3
2/6/19
Q&A
calculation of force
Dear Nong Thanks to you,I was able to solve the doubt. Best, Fujioka
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aenet
Q&A
calculation of force
Dear Nong Thanks to you,I was able to solve the doubt. Best, Fujioka
2/6/19
Michael Chen
,
Nongnuch Artrith
2
1/25/19
Speeding up force predictions
Hi Michael, Thank you (and your group) for this contribution. I think you are right and it is safe to
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aenet
Speeding up force predictions
Hi Michael, Thank you (and your group) for this contribution. I think you are right and it is safe to
1/25/19
brian.w....@gmail.com
,
Nongnuch Artrith
3
12/14/18
Q&A
Input Nodes
Great makes much more sense. Thank you! On Wednesday, December 12, 2018 at 10:41:02 PM UTC-5, Nong
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aenet
Q&A
Input Nodes
Great makes much more sense. Thank you! On Wednesday, December 12, 2018 at 10:41:02 PM UTC-5, Nong
12/14/18
wan...@vt.edu
,
Nongnuch Artrith
2
12/6/18
Q&A
How to monitor the training results?
Hi Wang, Shih-Han: 'train.x' writes all output to standard out, which on your computer system
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aenet
Q&A
How to monitor the training results?
Hi Wang, Shih-Han: 'train.x' writes all output to standard out, which on your computer system
12/6/18
Anuj Kumar Sirohi
,
Nongnuch Artrith
4
12/6/18
Q&A
Help for Neural Network Problem
Anuj Kumar Sirohi, In 2011, we used a different ANN potential software, we did not use aenet. We
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aenet
Q&A
Help for Neural Network Problem
Anuj Kumar Sirohi, In 2011, we used a different ANN potential software, we did not use aenet. We
12/6/18
AlienMarkWong
,
Nongnuch Artrith
2
12/3/18
The question about partial derivative of energy to calculate force
Dear AlienMarkWong, Thank you for the pull request. We have a unit test that compares the analytic
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aenet
The question about partial derivative of energy to calculate force
Dear AlienMarkWong, Thank you for the pull request. We have a unit test that compares the analytic
12/3/18
chooj...@gmail.com
,
Nongnuch Artrith
3
11/26/18
Q&A
Forces in generate
Dear Nong Thank you so much for you help!!! Best Christian Rodriguez El lunes, 26 de noviembre de
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aenet
Q&A
Forces in generate
Dear Nong Thank you so much for you help!!! Best Christian Rodriguez El lunes, 26 de noviembre de
11/26/18
Hasan Babaei
,
Nongnuch Artrith
4
11/25/18
Q&A
NeighborList error
Yes, it fixed the problem. Thanks so much. Hasan On Sunday, November 25, 2018 at 4:33:26 PM UTC-5,
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aenet
Q&A
NeighborList error
Yes, it fixed the problem. Thanks so much. Hasan On Sunday, November 25, 2018 at 4:33:26 PM UTC-5,
11/25/18
인원여
,
Nongnuch Artrith
3
11/24/18
Q&A
Obtaining atomic energies of each atom
Dear Nong, Thank you for your very helpful reply. The atomic energies was well written out by using
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aenet
Q&A
Obtaining atomic energies of each atom
Dear Nong, Thank you for your very helpful reply. The atomic energies was well written out by using
11/24/18
Siwen Wang
,
Nongnuch Artrith
3
11/15/18
Q&A
Chebyshev parameters
Hi Dr. Artrith Thanks so much for your explanation. I'll try these parameters first Siwen On
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aenet
Q&A
Chebyshev parameters
Hi Dr. Artrith Thanks so much for your explanation. I'll try these parameters first Siwen On
11/15/18
Hasan Babaei
,
Nongnuch Artrith
5
11/3/18
Q&A
converting potential binary file to ASCII format
Hello Nong, I could convert the binary file to a text file. Thanks for your help. I tried to
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aenet
Q&A
converting potential binary file to ASCII format
Hello Nong, I could convert the binary file to a text file. Thanks for your help. I tried to
11/3/18
troydl...@gmail.com
,
Nongnuch Artrith
4
10/15/18
Q&A
Interfacing AE Net with a Monte Carlo Code
Oops accidentally did a copy paste when copying the code file and a few lines were messed up.
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aenet
Q&A
Interfacing AE Net with a Monte Carlo Code
Oops accidentally did a copy paste when copying the code file and a few lines were messed up.
10/15/18
chooj...@gmail.com
,
Nongnuch Artrith
5
10/15/18
Q&A
How to compute cell optimization whith Aenet
Hello Nong Perfect, yes of course i want use that regular "diff". I have a cuestion, how
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aenet
Q&A
How to compute cell optimization whith Aenet
Hello Nong Perfect, yes of course i want use that regular "diff". I have a cuestion, how
10/15/18
AlienMarkWong
,
Nongnuch Artrith
2
9/2/18
Q&A
Warning used in the aenet process
Dear AlienMarkWong, This warning means that aenet detected two atoms that have identical coordinates
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aenet
Q&A
Warning used in the aenet process
Dear AlienMarkWong, This warning means that aenet detected two atoms that have identical coordinates
9/2/18
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
Sen Xu
8/7/18
Q&A
aenet2.0.3-python interface
I have installed the interface of python at the version 1.0.0 but now its failed in the version 2.0.3
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aenet
Q&A
aenet2.0.3-python interface
I have installed the interface of python at the version 1.0.0 but now its failed in the version 2.0.3
8/7/18
Hasan Babaei
, …
Jiamin Wang
8
11/30/18
Q&A
Predicting forces
Dear Nong, Thanks a lot for responding. I will try it. Best wishes, Jiamin On Fri, Nov 30, 2018 at 9:
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aenet
Q&A
Predicting forces
Dear Nong, Thanks a lot for responding. I will try it. Best wishes, Jiamin On Fri, Nov 30, 2018 at 9:
11/30/18
Jimmy Chapman
,
Nongnuch Artrith
6
6/25/18
Q&A
Compilation error on OSX
I understood your question, and the answer is that the gcc version is not hard-coded in our Python
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aenet
Q&A
Compilation error on OSX
I understood your question, and the answer is that the gcc version is not hard-coded in our Python
6/25/18
seunghun jang
,
Nong Artrith
3
6/16/18
Q&A
Training problem in AENET2
Dear, Nong, Thanks a lot for your answer. Best, Seunghun Jang
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aenet
Q&A
Training problem in AENET2
Dear, Nong, Thanks a lot for your answer. Best, Seunghun Jang
6/16/18
Jimmy Chapman
, …
Hasan Babaei
4
10/15/18
Q&A
LAMMPS interface
Hello All, I also need to do MD using aenet generated potential and I am thinking of converting aenet
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aenet
Q&A
LAMMPS interface
Hello All, I also need to do MD using aenet generated potential and I am thinking of converting aenet
10/15/18
Efrem Braun
,
Nong Artrith
2
6/1/18
Q&A
necessity of training to cohesive energies instead of total energies
Dear Efrem, If the reference data set contains structures with different compositions, the total
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aenet
Q&A
necessity of training to cohesive energies instead of total energies
Dear Efrem, If the reference data set contains structures with different compositions, the total
6/1/18