globus-labs / faster-molecular-hessians

Reduce the amount of computation needed for Hessians using machine learning
MIT License
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Faster Molecular Hessians

Reduce the amount of computation needed for Hessians using machine learning

Installation

The requirements for this project are defined using Anaconda.

Install the environment file appropriate for your system with a command similar to:

conda env create --file envs/environment-cpu.yml --force