CHEMPUTE

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Top 12 Softwares to Enhance Your Research in Computational Lab

Aritra Roy
CHEMPUTE
Published in
9 min readAug 20, 2021
Source: Photo by Author

The recent advancement in technologies in the last ten years has opened a new era in computational studies. Many misunderstood theoretical studies with computational— but there is a conceptual difference between these two. Mathematical descriptions and studies about the topic mainly define the former. In contrast, the latter is the study when a computer is well trained to do all types of theoretical calculations and analyses itself upon giving it the instructions. Having robust systems in hand makes it much easier to do computational calculations before doing any experimental work. But what are the softwares to start with? Well, it depends on what type of research work you are doing or going to do. Here, I’ll discuss some most familiar softwares (both open-source and commercial) in this computational research field. So, no more introduction — let’s get into the central part.

Molecular/Materials Modelling and Visualisation

Avogadro:

Avogadro Software Logo
Avogadro Software Logo (Source: Image by Author)

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CHEMPUTE
CHEMPUTE

Published in CHEMPUTE

A personal publication on computational chemistry/physics, AI-ML tools and different methods used in chemistry and materials science.

Aritra Roy
Aritra Roy

Written by Aritra Roy

PhD Student at LSBU, UK | Designing Future Materials Using AI-ML | Passionate about Computational Materials Science | Combining Science & Technology ⚛️💻📚

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