A simple toolkit to analyze ab initio molecular dynamics (AIMD) simulation results
git clone https://github.com/tjunewson/AIMDprobe.git
pip install AIMDprobe/
AIMDprobe uses several Python packages:
- numpy
- matplotlib
- ASE (Atomic Simulation Environment)
- json
AIMDprobe is a toolkit we develop in Cattheory Group at DTU Physics, to help analyze AIMD simulation results from VASP and shed light on the interfacial chemistry / catalysis.
We write our probe functions in 100% Python scripts and some of the probes are still in development. We welcome all kinds of feedbacks and suggestions on our AIMDprobe toolkit, especially if you would like to add any new functions (we have an 'other probes' branch for you)!
Sihang Liu, Sudarshan Vijay, Mianle Xu and more
Please cite: Liu et al., Solvation of furfural at metal–water interfaces: Implications for aqueous phase hydrogenation reactions J. Chem. Phys. 159, 084702 (2023) https://doi.org/10.1063/5.0157573