This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

• ShiftML2.zip: ShiftML2 Python package
• Experimental_benchmark_nmr.zip: GIPAW NMR computations performed on a set of crystal structures used to compare ShiftML2 with experimental chemical shifts
• final_training_test_sets.zip: Final set of training and test environments for each nucleus
• initial_training_test_sets.zip: Initial set of training and test environments for each nucleus
• relax_vs_md.zip: Snapshots from AIMD simulation used to compare the accuracy of the model in relaxed and distorted structures
• ShiftML_poly.zip: Set of candidate structures with GIPAW NMR computations for three molecular solids
• training_scripts.zip: Python notebook scripts used to train the model
• ShiftML_v2_model_H.pk: ShiftML model (kernel) for hydrogen
• ShiftML_v2_model_C.pk: ShiftML model (kernel) for carbon
• ShiftML_v2_model_N.pk: ShiftML model (kernel) for nitrogen
• ShiftML_v2_model_O.pk: ShiftML model (kernel) for oxygen
• ShiftML_v2_model_F.pk: ShiftML model (kernel) for fluorine
• ShiftML_v2_model_S.pk: ShiftML model (kernel) for sulfur
• ShiftML_v2_model_P.pk: ShiftML model (kernel) for phosphorus
• ShiftML_v2_model_Cl.pk: ShiftML model (kernel) for chlorine
• ShiftML_v2_model_Na.pk: ShiftML model (kernel) for sodium
• ShiftML_v2_model_Ca.pk: ShiftML model (kernel) for calcium
• ShiftML_v2_model_K.pk: ShiftML model (kernel) for potassium
• ShiftML_v2_model_Mg.pk: ShiftML model (kernel) for magnesium
• README.txt: File descriptions and instructions for package installation