MolSSI Software Projects


User Oriented

The QCArchive project enables running, organizing, storing, and sharing large numbers of quantum chemistry computations using a variety of different codes. Via a python and web API, users can programmatically submit, view, manage, and organize large numbers of calculations, and then analyze and share the resulting data.

The goal of the Basis Set Exchange is to create a consistent, thoroughly curated and versioned database of basis sets, and to thereby provide a standard nomenclature for basis sets in quantum chemistry.

The Molecular Orbital PACkage (MOPAC) is longstanding semiempirical thermochemistry software
for calculating molecular properties with the broad applicability of first-principles
quantum chemistry at a modest cost comparable to classical force fields.

A community data repository and curation service for Structure, Models, Therapeutics, Simulations related computations for research into the SARS-CoV-2 / COVID-19 / ”Coronavirus” pandemic maintained by The Molecular Sciences Software Institute (MolSSI) and BioExcel. 

Developer Oriented

The MolSSI Driver Interface (MDI) project provides a standardized interface for fast, on-the-fly communication between computational chemistry codes.  By simplifying the process of implementing and running methods that require the cooperation of multiple software packages, MDI enables researchers to use these software packages in a highly modular manner.

The Molecular Mechanics Interoperable Components (MMIC) project provides a standard for input and output of MM operations by defining the scientific and computational stages of classical MM pipelines, but leaving the implementation up to the developer/user.

Libxc is a library of exchange-correlation and kinetic energy functionals for density-functional theory, providing standard implementations of popular density functionals to the community.

The QCSchema project is a JSON schema that defines common inputs & outputs for quantum chemistry computations. By utilizing the schema, users have the ability to use a wide range of quantum chemistry packages without needing to tediously prepare inputs for each one. The schema also defines common structures used in chemistry, such as molecules.

A cookiecutter template for those interested in developing computational molecular packages in Python. The skeletal structure is designed to help users get started, but still be extendable beyond what the skeleton provides.  

SEAMM is a user-friendly software package for the atomistic simulations of organic molecules, fluids, and materials such as metals, metal oxides, semiconductors, ceramics and alloys. SEAMM is an ideal environment for discovery and production, helping you focus on the science instead of getting bogged down in the details of how to run the software.