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.
deep-neural-networks deep-learning transfer-learning schrodinger-equation quantum-monte-carlo variational-monte-carlo weight-sharing physical-chem
-
Updated
Dec 19, 2024 - Python