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example input files #1

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akashpg1996 opened this issue Apr 6, 2023 · 2 comments
Open

example input files #1

akashpg1996 opened this issue Apr 6, 2023 · 2 comments

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@akashpg1996
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Hi ESOINN-DP,

are there any test files provided with this source code ? I unable to find any manual or execution instructions with this code.

Thank you
@MingyuanXu
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Hi, examples are provided at ESOINN-DP/example, WAT1_9 is an example for NN-PES auto-construction of water clusters within 9 molecules. MD1.json are the input file for the program in initial stage, once the initial NN-PES are done, MD2.json can be used for automated iterations of NN-PES construction.

@akashpg1996
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akashpg1996 commented Apr 9, 2023 •
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Thank you for the reply.

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@MingyuanXu @akashpg1996