mdsunivie/deeperwin
DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electron Schrödinger equation. DeepErwin supports weight-sharing when optimizing wave functions for multiple nuclear geometries and the usage of pre-trained neural network weights to accelerate optimization.
PythonNOASSERTION
Stargazers
- act65New Zealand
- arunraja-hubSingapore
- berylgithubUniversity of Vienna
- BraveDrXuTF
- buwantaijiInstitute of Physics, CAS
- chrinide
- claire4632
- cpfpengfeiMIT
- dvdlbrtn91
- EipgenEast China Normal University @ecnu
- gjuhaszJapan
- jamestang23University of Electronic Science and Technology of China, Chengdu
- JIHA6Peking University
- juliusbernerCalifornia Institute of Technology
- knizkarBratislava, Slovakia
- lamthuyIBM Research
- LeonGerBerlin
- LingjieBao1998
- linminhtooQDX
- MartinElsElstner Analytics GmbH
- maxbortoneLondon
- MScherbela
- overshikiShanghai
- prayshah99
- qetuo2
- qiCammHuang
- RozanskiT
- sherrylixuechengCalifornia Institute of Technology
- shivupaUniversity of Pittsburgh
- SzkeredSea AI Lab
- thu-wangz17Beijing, China
- Tina-Li-Fang
- tlzmybm
- wangleiphyInstitute of Physics, CAS
- weixie4Shanghai University
- ZihangLIOP, CAS