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 / Project: HP3
- 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
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
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
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 / Project: HP4
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 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.
Group: Troyer / Project: VP1
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
- 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 / Project: 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