Computational Materials Science Courses and Certifications

Computational Methods in Materials Science and Engineering

Learn numerical methods for modeling materials, from finite-difference PDEs and Monte Carlo simulations to phase-field and molecular dynamics implementations.

• Swayam
• Available until Oct 9, 2026
• Free Online Course

IIT Bombay;  NPTEL

Phase Field Modelling: The Materials Science, Mathematics and Computational Aspects

Model solid-solid transformations and microstructure evolution using phase-field methods, mathematical equations, and GNU Octave computations.

• Swayam
• 12 weeks
• Available until Oct 9, 2026
• Free Online Course

Materials Data Sciences and Informatics

352 ratings at Coursera

Apply data science to materials development: compute 2-point statistics, reduce dimensionality with PCA, build process-structure-property linkages, and navigate materials databases and integrated cyberinfrastructure workflows.

• Coursera
• 6 weeks, 2 hours a week
• Self-Paced
• Paid Course

AI Materials

52 ratings at Coursera

Explore the materials that boost AI performance and the machine learning models that speed new materials discovery, covering AI recognition, emotion, learning, materials processing, fabrication and imaging.

• Coursera
• 7 weeks, 7 hours a week
• Self-Paced
• Paid Course

Atomistic Computer Modeling of Materials (SMA 5107)

Model and predict real materials properties through atomistic simulation: classical potentials, density functional theory, molecular dynamics, Monte Carlo sampling, free energies, and coarse-grained mesoscale models.

• MIT OpenCourseWare
• Self-Paced
• Free Online Course

Introduction to Modeling and Simulation

Hands-on introduction to quantum, atomistic, molecular, and continuum simulation methods for engineering problems using web-based applets.

• MIT OpenCourseWare
• Self-Paced
• Free Online Course

Introduction to Computational Materials Design

1 rating

The purpose of this course is to analyze the present status and possibilities of computational materials design and to implement a new paradigm of material science by learning basic cutting-edge compu

• edX
• 8 weeks, 3-5 hours a week
• Self-Paced
• Free Certificate

IIT Kanpur;  NPTEL

Artificial Intelligence and Machine Learning in Materials Engineering

Applies machine learning and deep learning to accelerate materials design, property prediction, characterization, and autonomous experiments.

• Swayam
• 12 weeks
• Available until Oct 9, 2026
• Free Online Course

Computational Thermodynamics and Kinetics of Materials

Learn CALPHAD modeling and simulation to use thermodynamics and kinetics for materials design, phase-diagram calculation, and process optimization.

• Swayam
• 12 weeks
• Available until Oct 9, 2026
• Free Online Course

The Royal Institution

Computer Modelling for Molecular Science – With Sir Richard Catlow

See how high-performance computer simulations predict molecular and material behavior, from crystal structures and nanostructures to energy-dense batteries.

• YouTube
• 1 hour 1 minute
• Self-Paced
• Free Video

Materials Cloud

Computational Workflows for an Accelerated Design of Novel Materials - QE School 2023 Lecture 5.3

Explore computational workflows for accelerated design of novel materials, focusing on Hubbard and Koopmans functionals from linear response in advanced quantum calculations.

• YouTube
• 1 hour 12 minutes
• Self-Paced
• Free Video

Materials Cloud

AiiDA-Vibroscopy: All-Functional Infrared and Raman Spectra - Lecture 5.2

Explore AiiDA-Vibroscopy for calculating infrared and Raman spectra using various functionals in Quantum ESPRESSO, enhancing materials research capabilities.

• YouTube
• 1 hour
• Self-Paced
• Free Video

Materials Cloud

Spectral Properties of Finite and Extended Systems Using the KCW Code - QE Tutorial 2022

Explore spectral properties of finite and extended systems using KCW code in Quantum ESPRESSO, focusing on Hubbard and Koopmans functionals.

• YouTube
• 1 hour 30 minutes
• Self-Paced
• Free Video

Materials Cloud

Accelerating the Calculation of Koopmans Screening Parameters Using Machine Learning

Accelerate Koopmans screening parameter calculations with machine learning techniques in Quantum ESPRESSO, enhancing efficiency in computational materials science.

• YouTube
• 27 minutes
• Self-Paced
• Free Video

Materials Cloud

AiiDA Common Workflows: Turn-Key Solutions for High-Throughput Materials Simulations

Explore AiiDA common workflows for efficient high-throughput materials simulations, focusing on data provenance and code interoperability.

• YouTube
• 25 minutes
• Self-Paced
• Free Video