neuralxc
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semodi
Implementation of a machine learned density functional
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``` ====== Iteration 0 ====== Running SCF calculations ... ----------------------------- converged SCF energy = -76.3545540706806 converged SCF energy = -76.3508207847105 converged SCF energy = -76.355707764332 converged SCF energy = -76.356824320776...
## Description Making the code more Pythonic and fixing https://github.com/semodi/neuralxc/issues/16 ## Todos Notable points that this PR has either accomplished or will accomplish. - [ ] TODO 1 ## Questions...
``` ====== Iteration 0 ====== Running SCF calculations ... ----------------------------- converged SCF energy = -76.3545540706806 converged SCF energy = -76.3508207847106 converged SCF energy = -76.3557077643318 converged SCF energy = -76.3568243207759...
ImportError: cannot import name 'Mapping' from 'collections' (/usr/lib64/python3.10/collections/__init__.py) ## Description Provide a brief description of the PR's purpose here. ## Todos Notable points that this PR has either accomplished or...
Hi, I recently started trying this repo and found it really cool! I have managed to run the example in `examples/example_scripts/train_model/` on some data and would like to use the...
MolSSI is reaching out to every repository created from the MolSSI Cookiecutter-CMS with a `.travis.yml` file present to alert them to a potential security breach in using the Travis-CI service....
when running in parallel, during the machine learning iteration process the RAM usage during iteration one was stable around ~9GB. when the second iteration process started, the RAM usage increased...
