Materials Science Workbench

This AMI provides pre-compiled versions of DFT and MD packages, available as modules, alongside necessary dependencies and additional utilities frequently used in computational materials science.

Features:

• Pre-installed and configured packages for electronic structure and materials property calculations:

  • Quantum ESPRESSO

  • Abinit

  • Siesta

  • Lammps

  • Gromacs

• Can be used with AWS ParallelCluster to deploy on-demand clusters or as a standalone EC2 instance for computational tasks.

This AMI is an ideal platform for researchers, engineers, and students involved in materials simulations, offering a ready-to-use environment to accelerate DFT, MD and other computational materials science workflows.

Once you have created a cluster or launched a standalone EC2 instance, run the following commands to display the available modules and load the required module:

module avail
module load module_name

Quantum ESPRESSO is an open-source first-principles density functional theory (DFT) materials modeling package based on plane waves and pseudopotentials. It is widely used for electronic-structure calculations and materials modeling at the nanoscale.

Abinit is another open-source software suite for first-principles DFT, with a focus on the calculation of the electronic properties of materials using pseudopotentials and plane waves. Abinit also includes tools for the study of phonons, dielectric properties, and many other properties of materials.

Siesta is an open-source DFT package optimized for electronic structure calculations of molecules and solids using localized basis sets. Siesta is highly efficient for large-scale systems, offering a balance between accuracy and computational cost, making it suitable for simulations involving complex materials and nanostructures.

LAMMPS is an open-source molecular dynamics (MD) software designed for simulating particles at the atomic, molecular, and mesoscale, widely used for materials science and engineering applications.

GROMACS is a high-performance molecular dynamics software designed for simulating the interactions of particles, with a primary focus on biomolecular systems like proteins, lipids, and nucleic acids. It is widely used in research areas such as biochemistry, biophysics, and chemistry for tasks like molecular modeling, drug discovery, and protein folding simulations. Known for its speed and scalability, GROMACS supports a wide range of algorithms for molecular dynamics and energy minimization, and it can run efficiently on both CPUs and GPUs.