All software
CP2K
CP2K is a quantum chemistry and solid state physics software package running on graphics processing units and thousands of processing units. It is open-source and allows simulations, spectroscopy, vibrational analysis and energy minimization on a vast variety of theory levels.
- electronic structure
- GPU
- High performance computing
- + 5
- Fortran
- C
- Python
- + 9
PIConGPU
PIConGPU is a relativistic Particle-in-Cell code running on graphic processing units as well as regular multi-core processors. It is Open Source und is freely available for download. It can be used to study plasmas with relativistic dynamics, solving the Maxwell-Vlasov system of equations.
- C++
- CPU
- GPU
- + 9
- C++
- Python
- Shell
- + 6
MercuryDPM
MercuryDPM is an open-source C++ framework for discrete particle simulations of granular materials, powders, and other particulate systems. It was started in 2009 to support complex scientific and industrial particle simulations. MercuryDPM is developed by an international open-source community.
- Computational Granular Mechanics
- Discrete Element Method
- Discrete Particle Method
- + 3
BornAgain
Software to simulate and fit neutron and x-ray reflectometry and grazing-incidence small-angle scattering. The latter is computed as usual, using the distorted-wave Born approximation, hence the name. Users can set up arbitrary multilayer samples with interface roughness and embedded nanoparticles.
- Data analysis
- Modelling
- Photon and neutron science
- + 1
- C++
- Python
- CMake
- + 2
Sassena
Sassena is a program to calculate X-ray and neutron scattering patterns from Molecular Dynamics simulations in the Born approximation.
- C++
- High performance computing
- Matter
- + 2
- C++
- Python
- Shell
- + 2
Representation of Protein Entities (RoPE)
RoPE clusters related protein structures on torsion angles to derive an interpretable, mathematical conformational space of that protein, revealing relevant protein dynamics.
- C++
- Data analysis
- Data Visualization
- + 4
- C++
- C
- GLSL
- + 4
HoloWizard
HoloWizard is a software to reconstruct near-field holograms form x-ray microscopy experiments and other sources.
- Near-field holography
- Phase problem
- Phase retrieval
- + 2
- Python
- HTML
- Shell
QuaCCAToo
QuaCCAToo is a Python library for simulating and analyzing spin dynamics of color centers under different experiments. The systems’ time evolution under pulsed sequences are calculated through quantum master equations based on the provided Hamiltonian, with realistic pulses in the laboratory frame.
- Color Centers
- Pulsed Experiments
- Quantum Technologies
- + 1
- Python
PLUG2
Multitau and two-time correlation function computations for XPCS experiments
- Data analysis
- Matter
- XPCS
- C++
- Nix
- Shell
- + 2