Maybe no! There are about 300 softwares available, the sensing needs to based on characteristics measurable/predicted by the computational and other in silico methods.

https://www.rkiinstruments.com/download/software/

Hi Yuvam,

You can use DFT calculations for gas sensing. I have worked with VASP and SIESTA for gas sensing. SIESTA is free and you can run the simulations on your laptop. If you need help with SIESTA, please let me know.

You can find my works on computational analysis of gas sensors here :

Article Titanium Carbide MXene as NH 3 Sensor: Realistic First-Princ...

Article Development of a Fluorinated Graphene-Based Resistive Humidity Sensor