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
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Updated
Jun 7, 2024 - Python