Dear Dr. Sivaraman Pandarinathan,

as said above by Dr. Ahmed Amer Flayeh , BIOVIA Materials Studio - An integrated, multi-scale modeling environment could be suitable for your requests.

BIOVIA Materials Studio is a complete modeling and simulation environment designed to allow researchers in materials science and chemistry to predict and understand the relationships of a material’s atomic and molecular structure with its properties and behavior. Using Materials Studio, researchers in many industries are engineering better performing materials of all types, including catalysts, polymers, composites, metals, alloys, pharmaceuticals, batteries and more.

For more details, please see at: https://www.3ds.com/products-services/biovia/products/molecular-modeling-simulation/biovia-materials-studio/

Best regards, Pierluigi Traverso

dear Sivaraman Pandarinathan I think Material studio program will help you

Dear Dr. Sivaraman Pandarinathan,

as said above by Dr. Ahmed Amer Flayeh , BIOVIA Materials Studio - An integrated, multi-scale modeling environment could be suitable for your requests.

BIOVIA Materials Studio is a complete modeling and simulation environment designed to allow researchers in materials science and chemistry to predict and understand the relationships of a material’s atomic and molecular structure with its properties and behavior. Using Materials Studio, researchers in many industries are engineering better performing materials of all types, including catalysts, polymers, composites, metals, alloys, pharmaceuticals, batteries and more.

For more details, please see at: https://www.3ds.com/products-services/biovia/products/molecular-modeling-simulation/biovia-materials-studio/

Best regards, Pierluigi Traverso

Sivaraman Pandarinathan

May I ask you, which short of characterization and properties you are targeting.

Dear Sivaraman Pandarinathan ;

I agree with Pierluigi Traverso and Ahmed Amer Al-Anibi regarding the -above-mentioned BIOVIA Materials Studio, and I suggest another software" Materials Design Toolkit" which provides a generic framework for materials design by linking CALPHAD tools with mechanistic property models and a genetic algorithm for design optimization.as in the following site;

https://www.nist.gov/mgi/materials-modeling-software-and-tools

https://mgi.nist.gov/materials-design-toolkit

also, this review discusses the use of open-source software;

https://www.tms.org/pubs/journals/jom/0805/powell-0805.html

I have less idea about your question .