mortlock_19

Besides uniform electric field, implementing more advanced approaches (e.g., constant potential method) to model electrochemical interface would be highly desired as well. An example in LAMMPS: https://github.com/zhenxingwang/lammps-conp

Hi @Naplessss , I have a similar question about how to do zero-shot property prediction with pretrained models using ```unimol_tools```. For example, if I want to predict HOMO-LUMO gap of...

Hi, thanks for the detailed response. - Attached is the full log file. It seesms step0 and step1 can run normally however the error appears at step2. My machine is...

Thanks for the help! Just to update my recent attempts (probably would be useful for future users). I tried decreasing a bunch of hyper-parameters including ```wgan.batch_size``` you suggested as well...