What is SEAMM?

The Simulation Environment for Atomistic and Molecular Modeling – SEAMM – is a user-friendly environment for computational molecular and materials science. SEAMM handles the entire range of atomic, molecular, crystalline, amorphous, and fluid systems that are described at the level of atoms and electrons.

SEAMM is composed of plug-ins that wrap popular software packages and tools. As a result, users can create simulation protocols that include any combination of the following:

  1. Quantum Chemistry (QC) calculations

  • Ab-initio and molecular Density Functional Theory (DFT)

  • Semi-empirical using MOPAC

  • Periodic DFT using Quantum Espresso or VASP

  1. Atomistic Molecular Mechanics (MM) simulations

  • Molecular Dynamics (MD)

  • Monte Carlo (MC)

  1. Helper tools

  • System builders and atom typers for MM simulations

  • Simulation analysis tools

  • Cheminformatics capabilities using RDKit and OpenBabel

Features

  1. Shareable and reproducible flowcharts that visually represent simulation protocols.

  2. A SEAMM GUI (GUI) to help you edit flowcharts and simulation input files.

  3. A Dashboard for monitoring your jobs.

  4. A Job Manager to automatically execute flowcharts in laptops, university clusters, supercomputers or in the cloud.

  5. A Job Datastore to help you manage the many calculations you do throughout the year.

  6. A plug-in architecture that makes it straightforward for developers to implement and incorporate their codes and scripts into SEAMM.

Getting Started

If you would like to use SEAMM, please read the User Documentation.

If you are a developer and would like to incorporate your tool into SEAMM, please read the Developers Documentation.