# README for testing UMA on ligand conformer and configurations

The environment.yml file enclosed in this project can be used to create a conda environment with all the necessary dependencies.

In this project two datasets were used, 1) conformational flexibility and 2) configurational flexibility. These datasets
are contained in their respective folder (conformers_dft or configurational_dft). Each folder contains the XYZ files, 
Python files for calculating energies using UMA and data analysis, and csv files with descriptors and DFT/UMA energies used in the analysis.
If you need the DFT log files, these can be found at https://doi.org/10.4121/e77cddf1-7ffc-4cbb-a3c9-bf8adc352192 for dataset 1) and https://doi.org/10.4121/216555e8-5f8b-48a0-b92d-9c08505ceacd for dataset 2.

Note for dataset 1): In the code and csv files, the term 'cl2' or 'precatalyst' can be used to refer to the 
Ni model structure that is called 'rigid' in the manuscript, and 'substrate' or 'activated' can be used to refer to the Ni model structure that is called 'flexible' in the manuscript.