sfcalculator-torch 0.3.1

A differentiable pipeline connecting molecule models and scattering data

SFcalculator_torch

A pytorch implementation of SFcalculator. See the main page for more information.

To install this package:

1. Create a python environment with package manager you like (mambaforge recommended).

2. Install Pytorch

3. Install SFcalculator-torch

   pip install SFcalculator-torch
   

For a walkthrough tutorial, check this page: https://hekstra-lab.github.io/SFcalculator_torch/

Citing

@article{li2025sfcalculator,
  title={SFCalculator: connecting deep generative models and crystallography},
  author={Li, Minhuan and Dalton, Kevin M and Hekstra, Doeke Romke},
  journal={bioRxiv},
  pages={2025--01},
  year={2025},
  publisher={Cold Spring Harbor Laboratory}
}