MARVEL Codes

The following codes have been produced by MARVEL members:

Scientific Codes


  • cell2mol
    cell2mol is a a code interpreting crystallographic files and retrieving  structural, connectivity and charge information of  molecules present in the unit cell.
    Group: Corminboeuf / Project: Pillar 2

  • Chemiscope
    Chemiscope is a tool for interactive exploration of databases of materials and molecules, correlating local and global structural representations with the properties of the systems.
    Group: Ceriotti / Project: Pillar 2

  • CP2K
    CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW.
    Group: Hutter / Projects: HP3, DD4

  • Density-functional toolkit
    The density-functional toolkit, DFTK for short, is a library of Julia routines for interdisciplinary research on plane-wave density-functional theory (DFT) algorithms. The unique feature of the code is its emphasis on simplicity and flexibility with the goal of facilitating mathematical and methodological developments. The code is concise (8000 lines), but still supports a good range of standard methods in the field (feature list).
    Group: Herbst / Project: Pillar 3
  • Environ
    ENVIRON is a module to handle environment effects in first-principles condensed-matter simulations, in particular for applications in surface science and materials design.
    Groups: Goedecker, Marzari / Project: DD3
  • FWP finite-size corrections
    This script calculates the finite-size corrections of total energies and single-particle energy levels involving defect states with built-in ionic polarization in supercell calculations. The method accounts on an equal footing for the screening of the electrons and of the ionic polarization charge arising from the lattice distortions. These corrections allow one to achieve accurate optical transition energies and single-particle defect levels without requiring computationally prohibitive system-size scalings.
    Group: Pasquarello / Project: DD4
  • Glosim
    Glosim is a Python package to compute similarities between molecules and structures.
    Group: Ceriotti / Project: HP4
  • IrRep
    IrRep is a python code that calculates the symmetry eigenvalues and irreducible representations of bands computed with state-of-the-art Density Functional Theory codes such as VASP, Quantum Espresso or Abinit and others. It is applicable to materials in any of the 230 space groups and double groups preserving time-reversal symmetry. IrRep is a powerful tool to systematically analyze the connectivity and topological classification of bands, as well as to detect insulators with non-trivial ground states, following the Topological Quantum Chemistry formalism or calculating the symmetry-based indicators.
    Group: Neupert / Project: DD6
  • Metatensor
    Metatensor is a specialized data storage format for all your atomistic machine learning needs, and more. Think numpy 'ndarray' or pytorch 'Tensor' equipped with extra metadata for atomic — and other particles — systems. 
    Group: Ceriotti / Project: Pillar 2
  • NESSi
    This library allows efficient and accurate calculations based on non-equilibrium Green's functions.
    Group: Werner / Projects: DD5, ASM
  • NetKet
    NetKet is an open-source project delivering cutting-edge methods for the study of many-body quantum systems with artificial neural networks and machine learning techniques.
    Group: Carleo / Project: QS

  • OSCAR
    OSCAR is an extensive repository of chemically and functionally diverse organocatalysts for machine learning efforts.
    Group: Corminboeuf / Project: Pillar 2

  • QML
    QML is a Python2/3-compatible toolkit for representation learning of properties of molecules and solids. QML is not a high-level framework where you can do model.train(), but supplies the building blocks to carry out efficient and accurate machine learning on chemical compounds. As such, the goal is to provide usable and efficient implementations of concepts such as representations and kernels. GitHub link
    Group: von Lilienfeld / Project: Inc2

  • Q-stack
    Q-stack deals with specific tasks for molecular machine learning. It is especially well suited for predicting scalar fields expressed using gaussian basis functions, routinely used in quantum chemistry.
    Group: Corminboeuf / Project: Pillar 2
  • qtpyt
    Qtpyt is a quantum transport library based on the non equilibrium Green’s function (NEGF) formalism written in Python.
    Group: Passerone / Project: ASM
  • Quantum ESPRESSO
    Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. GitHub link
    Group: Marzari / Project: PP6
  • Sirius
    SIRIUS is a domain-specific library with GPU backend designed to accelerate plane-wave electronic structure codes such as Quantum ESPRESSO and Exciting, or to be used as a Quantum Engine in programs using localized basis sets. GitHub link
    Groups: Schulthess, Vandevondele / Projects: HPC, Pillar 3
  • Sketch-map
    Sketch-map is a non-linear dimensionality reduction algorithm that is particularly well suited for examining high-dimensionality data that is routinely produced in atomistic simulations. It transforms the connectivity between a set of high dimensionality data points in 2-dimension while putting higher importance to proximity matching. While the similarity between a pair of atomic structures can be measured in various ways, we used SOAP-REMatch kernel, developed in our group for this purpose.
    Group: Ceriotti / Projects: Pillar 2, DD1, HP4
  • WannierBerri
    WannierBerri is a python code for efficient Wannier interpolation and tight-binding calculations of bandstructure, Berry curvature, orbital magnetic moments and other properties of Bloch bands, as well as evaluation of integrated quantities, like the intrinsic anomalous Hall conductivity (AHC), anomalous Nernst effect (ANE), nonlinear Hall effect, and other transport and optical effects. GitHub link
    Group: Neupert / Project: DD6
  • WannierTools
    WannierTools is an open-source software based on tight-binding model for analysis physics properties of crystal materials including energy band topology (Z2, Chern number, looking for Weyl points, Berry phase, Berry curvature, Wilson loop, surface states etc.), ordinary magnetoresistance, Landau level spectrum, etc. 
    Groups: Soluyanov, Troyer, Yazyev / Projects: VP1, DD6
  • Wannier90

    Wannier90 is an open-source code for generating maximally-localized Wannier functions (WFs) and using them to compute advanced electronic properties. Wannier90 supports various algorithms, including the original Marzari-Vanderbilt localisation and  Souza-Marzari-Vanderbilt disentanglement schemes; symmetry-adapted and selectively-localized WFs; and the SCDM method to avoid defining initial projection. In addition, Wannier90 exploits the real-space localisation of WFs to obtain spectral and Fermi-surface properties at high-resolution in the Brillouin zone. These include: density of states, band structures, Fermi surfaces, Berry phase properties and transport properties. 

    Groups: Marzari, Pizzi / Project: OSP


Portals and services


  • AiiDA
    AiiDA is an open-source Python infrastructure to help researchers with automating, managing, persisting, sharing and reproducing the complex workflows associated with modern computational science and all associated data.
    Groups: Marzari, Pizzi / Project: OSP
  • Aiidalab
    AiiDAlab is a web platform to run complex and robust AiiDA workflows via tailored lightweight web applications, directly in the browser. It makes advanced simulations accessible also to non-experts of simulations. Computational workflows, bundled together with user-friendly graphical interfaces, are made available through the AiiDAlab app store. Being fully compatible with open-science principles, AiiDAlab provides a complete infrastructure for automated workflows and provenance tracking.
    Groups: Marzari, Pizzi / Projects: Pillar 3, Pillar 4, OSP
  • Materials Cloud
    Materials Cloud is built to enable the seamless sharing and dissemination of resources in computational materials science, offering educational, research, and archiving tools; simulation software and services; and curated and raw data. These underpin published results and empower data-based discovery, compliant with data management plans and the FAIR principles. Materials Cloud is powered by AiiDA, an open-source python infrastructure to manage and persist the ever-growing amount and complexity of workflows and data in computational science.
    Groups: Marzari, Pizzi / Projects: Pillar 3, Pillar 4, OSP
  • Quantum Mobile
    Quantum Mobile is a virtual machine based on Ubuntu Linux that comes with a collection of quantum simulation codes (Quantum ESPRESSO, Yambo, Fleur, Siesta, cp2k). All codes are set up and ready to be used through the AiiDA python framework for automated workflows and provenance tracking.Quantum Mobile may be useful for exercises in physics, chemistry and materials science courses, for running quantum simulations without any setup, for experimenting with new codes, but also for managing production simulations on external supercomputers through AiiDA.
    Group: Marzari / Project: PP6