isayevlab/aimnetnse main BranchesTags Code README AIMNet-NSE: Prediction of energies and spin-polarized charges with neural network potential This repository contains supplementary data and code for the manuscript "Teaching a neural network to attach and detach electrons from molecules"by Roman Zubat...
isayev Create LICENSE dc8e091· Sep 10, 2024 History40 Commits aimnet2calc fix reset Aug 21, 2024 test switch to aimnet2calc Jun 10, 2024 .gitignore switch to aimnet2calc Jun 10, 2024 LICENSE Create LICENSE Sep 10, 2024 README.md Update README.md Jun 10, 2024 setup.py switch to...
Commits on Nov 21, 2019 Change bool mask from torch.uint8 to torch.bool zubatyukcommittedNov 21, 2019 8b58e1c Change bool mask from torch.uint8 to torch.bool zubatyukcommittedNov 21, 2019 18404b1 Commits on Aug 9, 2019 small typo fix isayevcommittedAug 9, 2019 3f214d1 Updat...