A QM calculation schema in each dataset entry specifies the program to use, the type of calculation to perform such as torsion scan or single point energy calculation, and QM calculation details such as functional, basis set, convergence criteria, maximum number of steps, SCF properties to derive from the final wave function, etc., and each of those inputs were validated to have the correct input syntax that can be parsed by the program. This input validation ensures we can skip any calculations which would have failed due to invalid input syntax before even submitting to the compute cluster.