Fitting potential energy and gradients of methylenammonia cation (CH2NH2+).
'calculate_r_jac.py' - calculation of the inverse distance matrix and jacobian for the invR model 'invR_pes_clean.ipynb' - model based on the inverse distance matrix as a descriptor 'NequIP_ch2nh2+.ipynb' - model based on the equivariant graph network NequIP (https://github.com/mir-group/nequip)