Material: Energy above Hull, Phase Diagram

Developed by Jeffrey Hu, Jan 31, 2021. DFHS

e_above_hull source code

example input file

How to use:

python3 e_above_hull_jfh.py compound_energy.csv

A positive E above hull indicates that this material is unstable with respect to decomposition. A zero E above hull indicates that this is the most stable material at its composition. Usually, e_above_hull value is expected to be less than 0.05 to claim it's stable.

if ehull < 1/1000:
    print "Entry is stable."
elif ehull < 30/1000:
    print "Entry is metastable and could be stable at finite temperatures."
elif ehull < 50/1000:
    print "Entry has a low probability of being stable."
else:
    print "Entry is very unlikely to be stable."