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@molssi-seamm

MolSSI SEAMM

Simulation Environment for Atomistic and Molecular Modeling

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  1. seamm seamm Public

    The core of the SEAMM environment and graphical interface.

    Python 17 2

  2. seamm-cookiecutter seamm-cookiecutter Public

    A cookiecutter template for a plugin for SEAMM Flowcharts

    Python 2 1

  3. seamm_dashboard seamm_dashboard Public

    This is a web dashboard to be used with MolSSI's [Simulation Environment for Atomistic and Molecular Modeling](https://molssi-seamm.github.io) (SEAMM). This dashboard will allow users to view resul…

    HTML 3 3

  4. seamm_widgets seamm_widgets Public

    Custom widgets to support the MolSSI Framework

    Python 2 2

  5. molsystem molsystem Public

    Molsystem provides a general class for handling molecular and periodic systems

    Python 5 3

  6. devops devops Public

    Tools for building, testing, and deploying SEAMM

    Makefile 1

Repositories

Showing 10 of 76 repositories
  • seamm_packaging Public

    Tools to create the SEAMM package as Conda environments and as Docker images

    molssi-seamm/seamm_packaging's past year of commit activity
    Python 0 BSD-3-Clause 0 0 0 Updated Sep 22, 2026
  • lammps_step Public

    A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.

    molssi-seamm/lammps_step's past year of commit activity
    Python 2 2 2 0 Updated Sep 20, 2026
  • forcefield_step Public

    A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations.

    molssi-seamm/forcefield_step's past year of commit activity
    Python 0 BSD-3-Clause 1 1 0 Updated Sep 20, 2026
  • seamm_ff_util Public

    Read and write forcefields, assigns them to molecules, and create energy expressions.

    molssi-seamm/seamm_ff_util's past year of commit activity
    Python 0 BSD-3-Clause 1 0 0 Updated Sep 20, 2026
  • molsystem Public

    Molsystem provides a general class for handling molecular and periodic systems

    molssi-seamm/molsystem's past year of commit activity
    Python 5 LGPL-3.0 3 3 0 Updated Sep 20, 2026
  • seamm Public

    The core of the SEAMM environment and graphical interface.

    molssi-seamm/seamm's past year of commit activity
    Python 17 LGPL-3.0 2 0 0 Updated Sep 20, 2026
  • xnn_step Public

    A SEAMM plug-in providing machine-learned force fields (MLFFs) trained with `xnn`_ as model chemistries, run as MDI engines.

    molssi-seamm/xnn_step's past year of commit activity
    Python 0 BSD-3-Clause 0 0 0 Updated Sep 19, 2026
  • extract_clusters_step Public

    A SEAMM plug-in for extracting molecular clusters (n-mers) from condensed-phase configurations, e.g. for MLFF many-body training data

    molssi-seamm/extract_clusters_step's past year of commit activity
    Python 0 BSD-3-Clause 0 0 0 Updated Sep 19, 2026
  • energy_step Public

    A SEAMM plug-in for calculating the energy and forces of one or many structures with the current Model Chemistry, driven as a resident MDI engine.

    molssi-seamm/energy_step's past year of commit activity
    Python 0 BSD-3-Clause 0 0 0 Updated Sep 18, 2026
  • dimer_builder_step Public

    A SEAMM plug-in for building dimers and generating structures scanning the angular and distance space

    molssi-seamm/dimer_builder_step's past year of commit activity
    Python 0 BSD-3-Clause 0 0 0 Updated Sep 18, 2026
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