Software developed by CMTC members:
- AK Neugebauer: SERENITY is an open-source, C++ Quantum Chemistry code especially designed for calculations on systems composed of several subsystems. It features a wide variety of subsystem and embedding methods.
- Follow this link to download SERENITY from github.
- The program is described in the following article: J. P. Unsleber, T. Dresselhaus, K. Klahr, D. Schnieders, M. Böckers, D. Barton, J. Neugebauer, SERENITY: A Subsystem Quantum Chemistry Program, J. Comput. Chem. 39 (2018), 788-798.
- Updated information can be found here: N. Niemeyer, P. Eschenbach, M. Bensberg, J. Tölle, L. Hellmann, L. Lampe, A. Massolle, A. Rikus, D. Schnieders, J.P. Unsleber, J. Neugebauer, The Subsystem Quantum Chemistry Program SERENITY, WIREs Comput. Mol, Sci. e1647 (2022).
- For more information see here: https://www.uni-muenster.de/Chemie.oc/neugebauer/softwareAKN.html
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Software developments of the Ohlberger group:
https://www.uni-muenster.de/AMM/ohlberger/software/index.shtml
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AK Salinga: fastatomstruct is a high-performance Python library (with Rust backend) that provides efficient structural and dynamical analysis tools for atomic systems - designed specifically for researchers working with large-scale molecular dynamics simulations.
Key capabilities:
• Fully parallelized and significantly faster than existing tools for structural and dynamical analysis
• Linear scaling calculations of distances and all related quantities
• Calculation of bond-orientational parameters, three-body correlations, intermediate scattering functions, vibrational density of states
• Thread-safe parallelization via Rust + MPI support for large dataset
• Seamless integration with the Atomic Simulation Environment (ASE)
Particularly useful for studying phase transitions, supercooled liquids, amorphous materials, and glassy dynamics. The Rust implementation ensures memory and thread safety while delivering the performance needed e.g. to analyze large-scale simulations with machine-learned potentials.