Credits
calorine is primarily developed at the Department of Physics of Chalmers University of Technology in Gothenburg, Sweden with funding from the Knut och Alice Wallenbergs Foundation, the Swedish Research Council, the Swedish Foundation for Strategic Research, and the National Academic Infrastructure for Supercomputing in Sweden.
When using calorine in your research please cite the following papers:
calorine: A Python package for constructing and sampling neuroevolution potential models
Lindgren et al.
Journal of Open Source Software 9(95), 6264 (2024)
doi: 10.21105/joss.06264GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations
Fan et al.
Journal of Chemical Physics 157, 114801 (2022)
doi: 10.1063/5.0106617