Is Python 3 program language used in computational chemistry and quantum mechanics?

Answer 1

Python is being used in computational chemistry at an increasing rate. Just as other languages were used in the upbringing of Computational Chem, python is being used to make new programs, a lot of them if not the majority, open source codes.Also, Python is a huge player in Machine Learning and Data Science, both of which are being implemented in all science - with more data available than ever before, scientists are using Python to approach large-scale computational chemistry problems.

I have found python packages for

1) Thermodynamic properties of materials and phase diagrams

2) Machine-learning search-engines for predicting thermo-electric properties of compounds

3) Tight-binding calculations for electronic transport

3) Anything you could think of that Python might help you achieve!

Answer 2

Quantum chemistry requires absurd amounts of computational time. I wouldn’t use Python for that. Python is slow. This is usually irrelevant, but if you’re doing DFT with 200+ atoms, you might wanna stick with C++, and that could still take you days running on a cluster.