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MingyuanXu / ESOINN-DP

Ab initio MD package with enhanced self organized increment high dimensional neural network
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example input files #1

Open akashpg1996 opened 1 year ago

akashpg1996 commented 1 year ago

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 commented 1 year ago

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 commented 1 year ago

Thank you for the reply.