Foundations of Computational Materials Modelling

By Prof. Narasimhan Swaminathan   |   IIT Madras
Learners enrolled: 390
This course provides the necessary foundations to (a) build computational samples of crystals (b) Introduce statistical mechanics and its connection to Molecular dynamics (c) Provide enough ground in Molecular dynamics using LAMMPS

INTENDED AUDIENCE : All Engineering students
PREREQUISITES :  Basic Materials Science Course at the undergraduate level, MATLAB programming, familiarity with LINUX is preferred.
INDUSTRY SUPPORT :  None. This course will be useful for students pursuing research requiring molecular simulations of solids.
Course Status : Completed
Course Type : Elective
Duration : 12 weeks
Category :
  • Mechanical Engineering
  • Advanced Mechanics
  • Computational Engineering
  • Computational Mechanics
Credit Points : 3
Level : Postgraduate
Start Date : 26 Jul 2021
End Date : 15 Oct 2021
Enrollment Ends : 09 Aug 2021
Exam Date : 24 Oct 2021 IST

Note: This exam date is subjected to change based on seat availability. You can check final exam date on your hall ticket.

Page Visits

Course layout

Week 1 : Introduction to Computational Modeling
Week 2 : Introduction to Crystals
Week 3 : Symmetry in Crystals
Week 4 : Plane Groups
Week 5 : Space Groups
Week 6 : Construction of 2D and 3D crystals in MATLAB
Week 7 : Statistical Mechanics
Week 8 : Statistical Mechanics
Week 9 : Introduction to Molecular Dynamics
Week 10 : Molecular dynamics using LAMMPS – 1
Week 11 : Molecular dynamics using LAMMPS -2
Week 12 : Molecular dynamics using LAMMPS -3 and Closure

Thanks to the support from MathWorks, enrolled students have access to MATLAB for the duration of the course.

Books and references


Instructor bio

Prof. Narasimhan Swaminathan

IIT Madras
The instructor, Dr. Narasimhan Swaminathan is an Associate Professor in the Dept. of Mechanical Engineering at IIT Madras. Prior to this position, he was a Post Doctoral Research Associate in the Materials Science and Engineering Department at University of Wisconsin-Madison, USA. Dr. Narasimhan Swaminathan obtained his Ph.D. from the Georgia Institute of Technology in 2009. His current research areas include molecular simulations to study radiation damage and polymer mechanics. He also studies stress-diffusion interaction in Li-ion battery electrodes using continuum mechanics.

Course certificate

The course is free to enroll and learn from. But if you want a certificate, you have to register and write the proctored exam conducted by us in person at any of the designated exam centres.
The exam is optional for a fee of Rs 1000/- (Rupees one thousand only).
Date and Time of Exams: 24 October 2021 Morning session 9am to 12 noon; Afternoon Session 2pm to 5pm.
Registration url: Announcements will be made when the registration form is open for registrations.
The online registration form has to be filled and the certification exam fee needs to be paid. More details will be made available when the exam registration form is published. If there are any changes, it will be mentioned then.
Please check the form for more details on the cities where the exams will be held, the conditions you agree to when you fill the form etc.


Average assignment score = 25% of average of best 8 assignments out of the total 12 assignments given in the course.
Exam score = 75% of the proctored certification exam score out of 100

Final score = Average assignment score + Exam score

YOU WILL BE ELIGIBLE FOR A CERTIFICATE ONLY IF AVERAGE ASSIGNMENT SCORE >=10/25 AND EXAM SCORE >= 30/75. If one of the 2 criteria is not met, you will not get the certificate even if the Final score >= 40/100.

Certificate will have your name, photograph and the score in the final exam with the breakup.It will have the logos of NPTEL and IIT Madras .It will be e-verifiable at nptel.ac.in/noc.

Only the e-certificate will be made available. Hard copies will not be dispatched.

Once again, thanks for your interest in our online courses and certification. Happy learning.

- NPTEL team

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