Differentiation Optimization Tools to Develop FFs for Gas Adsorption within MOFs

Raw data:
All structures mentioned in the paper with their experimental isotherms, and simulated isotherms from different FFs can be found in the dataset folder.

Codes:
Before using the codes, you need to install DMFF and AiiDa-LSMO first.
The code for simulations in AiiDa-LSMO can be found in the sampler folder, which includes structure optimization, binding energy calculation, and isotherm generation.
The code for force field development can be found in the optimizer folder.
More details about how to use the code can be found on GitHub(https://github.com/legend-L24/ff_optimizer)

Differentiation Optimization Tools for FFs from Experimental Isotherms

I developed an automatic differentiation to optimize force fields from experimental isotherms, which is the first version to be released, which includes data and codes used in the paper.