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txie-93 / cdvae

An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
MIT License
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How to extract structures and relevant properties after recon, gen and opt tasks? #41

Open chiku-parida opened 1 year ago

chiku-parida commented 1 year ago
  1. Could you please explain how to extract data from the outputs of recon, gen and opt tasks? @txie-93
  2. How will we control the number of generated structures? example: If someone wants to generate 100 structures
SourinDeyUW commented 5 months ago

  1. Could you please explain how to extract data from the outputs of recon, gen and opt tasks? @txie-93

    1. How will we control the number of generated structures? example: If someone wants to generate 100 structures

Could you find a solution for it?

chiku-parida commented 5 months ago

I found an alternative way to extract the generated structures. You can load the files as torch tensors. Then you can extract the related tensors like cell parameters, fractional coordinates etc and then using ASE you can create your generated structure using the extracted tensors or the informations. @SourinDeyUW @yqq2022

SourinDeyUW commented 5 months ago

I found an alternative way to extract the generated structures. You can load the files as torch tensors. Then you can extract the related tensors like cell parameters, fractional coordinates etc and then using ASE you can create your generated structure using the extracted tensors or the informations. @SourinDeyUW @yqq2022

Thanks for your response. I have tried. Could you tell me about how good the reconstructed structures were? Did you have to tune hyperparameters yourself? I simply ran their code and reconstructed to match with ground truth, resulting cifs look very different. I tried for mp-20 data.