class, coords)[source]

The Minimum class represents a minimum in the database.

Parameters :

energy : float

coords : numpy array



To avoid any double entries of minima and be able to compare them, only use Database.addMinimum() to create a minimum object.


energy : the energy of the minimum
coords : the coordinates of the minimum. This is stored as a pickled numpy array which SQL interprets as a BLOB.
fvib : the log product of the squared normal mode frequencies. This is used in the free energy calcualations
pgorder : point group order
invalid : a flag that can be used to indicate a problem with the minimum. E.g. if the Hessian has more zero eigenvalues than expected.
user_data : Space to store anything that the user wants. This is stored in SQL as a BLOB, so you can put anything here you want as long as it’s serializable. Usually a dictionary works best.


id() return the sql id of the object

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