deepks-kit
deepks-kit copied to clipboard
deepmodeling
a package for developing machine learning-based chemically accurate energy and density functional models
I want to train a deepks model based on GaN system like single water molecule case and would like to know what are the requirements for the GaN system used...
While using DeepKS, I observed an anomaly regarding convergence rates during the initial iteration (iter. init) and subsequent iterative loop (iter.00). During the first iteration (iter. init), the convergence rates...
While running the deepks model, I encountered the following error during the iteration process: err.iter: #data_train/group.00 no system.raw, infer meta from data #data_train/group.00 reset batch size to 0 #ignore empty...
When using the following package versions: Package Version ------------------ ------------------ bcrypt 4.0.1 certifi 2023.11.17 cffi 1.16.0 charset-normalizer 3.3.2 cryptography 41.0.5 dargs 0.4.3 deepks 0.2.dev79+g7978b39 dpdispatcher 0.6.2 idna 3.4 numpy 1.26.2...
Removing ref-names is now suggested by setuptools-scm, per https://setuptools-scm.readthedocs.io/en/latest/usage/#git-archives, as it may lead to the git archive checksum changing. Generated by the task: https://github.com/njzjz-bot/njzjz-bot/issues/6.
Description： The format generated using dpdata is suitable for deepmd but not for deepks training. Question： 1. How to generate the .npy files in the deepks training set？
Metadata
Owner
Metadata
a package for developing machine learning-based chemically accurate energy and density functional models