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deeperwin icon 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.

ferminet icon ferminet

An implementation of the Fermionic Neural Network for ab-initio electronic structure calculations

tensorflow icon tensorflow

Computation using data flow graphs for scalable machine learning

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