Atomistica is a library of interatomic potentials, including empirical potentials and non-orthogonal tight-binding. It is designed to be plugged into different simulation environments. We currently support the Atomic Simulation Environment (ASE) and the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). A list of interatomic potentials can be found here.
Atomistica can be used in two distinct manners. It is recommended to compile the
ASE interface first and run the tests in the tests subdirectory. (See ASE
intructions below.)
Currently supported simulation environments are...
-
...the Atomistic Simulation Environment (ASE - see https://wiki.fysik.dtu.dk/ase/)
- Build instructions are in doc/install.python.md
- Examples are in examples/ASE
- Tests are in tests
- Atomistica supports Python 3.8+ (Python 3.12+ with NumPy 2.x recommended)
-
...the Large-scale Atomic/Molecular Massively Parallel Simulator
(LAMMPS - see https://lammps.sandia.gov/)- Build instructions are in doc/install.lammps.md
- Examples are in examples/LAMMPS
-
...MDCORE, the standalone molecular dynamics code of Atomistica. Note that there is no documentation for the standalone version.
- Build instructions are in doc/install.standalone.md
- A brief documentation is in doc/standalone.md
- Examples are in examples/STANDALONE
You need the following packages:
- Python 3.8.0 or greater (Python 3.12+ recommended with NumPy 2.x support)
- Meson >= 1.1.0 and meson-python >= 0.15.0 (for Python interface)
- NumPy >= 1.21.0 (NumPy 2.x supported)
- LAPACK library
- A Fortran compiler (gfortran or ifort), C compiler, and C++ compiler
This software is developed at the University of Freiburg and Fraunhofer IWM. Please write to Lars Pastewka (lars.pastewka@imtek.uni-freiburg.de) for questions and suggestions. A complete list of contributors can be found here.