FOLDERS:


1DFTUV_INPUTS:

	The folder contains the input files for the DFT+U+V FPMD for Quantum ESPRESSO for the LixMnPO4 system at Li concentrations
        x = 0, 1/4, 1/2, 3/4, 1  (all Li concentrations considered in the paper). 


2TRAJECTORIES

        The folder contains the trajectories used for training and test. Different oxidation states are represented as
        distinct types: 0 -> Mn²⁺, 1 -> Mn³⁺.        

	Final trajectory "training_types.extxyz" used for training (selected as described in the paper, including 
	samples of all possible oxidation state patterns and all Li concentrations).

	The folder also contains the complete cleaned trajectories at 400K "training_types_total_T400K.extxyz" and, 
								      900K "training_types_total_T900K.extxyz"

	These were used to derive the training trajectory, as well as all test configurations.


3COMBINATORIAL_SEARCHES:

	The folder contains all the data corresponding to the combinatorial experiments examples presented in the Figures 
        (for simplicity, they are in .extxyz format).