Simulation tools are playing an increasingly important role in materials science and engineering and beyond their well established importance in research and development, these tools have a significant pedagogical potential. We describe a set of online simulation tools and learning modules designed to help students explore important concepts in materials science where hands-on activities with high-fidelity simulations can provide insight not easily acquired otherwise. The online tools, which involve density functional theory and molecular dynamics simulations, have been designed with non-expert end-users in mind and only a few clicks are required to perform most simulations, yet they are powered by research-grade codes and expert users can access advanced options. All tools and modules are available for online simulation in nanoHUB.org and access is open and free of charge. Importantly, instructors and students do not need to download or install any software. The learning modules cover a range of topics from electronic structure of crystals and doping, plastic deformation in metals, and physical properties of polymers. These modules have been used in several core undergraduate courses at Purdue’s School of Materials Engineering, they are self contained, and are easy to incorporate into existing classes.