ESTEEM: Explicit Solvent Toolkit for Electronic Excitations of Molecules¶
ESTEEM is an open source package for calculations of excited state and spectroscopic properties of molecules in solvent environments, developed by Nicholas Hine at the University of Warwick.
It is built upon the python framework provided by the Atomic Simulation Environment and can call upon a number of different electronic structure and molecular dynamics codes, and machine-learning techniques.
The project is currently at a pre-release stage but I plan to release it soon with full documentation. The code’s git repository on bitbucket contains the latest development version and can be used to report any issues.
The Explicit Solvent methodology that has been adapted to a workflow in ESTEEM is based on the ideas described in the papers below. If you find this project useful, I would appreciate if you cite these works:
M.A.P. Turner, M.D. Horbury, V.G. Stavros, N.D.M. Hine, Determination of secondary species in solution through pump-selective transient absorption spectroscopy and explicit-solvent TDDFT, J. Phys. Chem. A 123, 873 (2019).
T.J. Zuehlsdorff, P.D. Haynes, M.C. Payne, and N.D.M. Hine, Predicting solvatochromic shifts and colours of a solvated organic dye: The example of Nile Red, J. Chem. Phys. 146, 124504 (2017)
I hope to make ESTEEM installable via pip soon. This means you would be able to install with just:
$ pip3 install esteem
But this is not available yet.
Acknowledgements: Some parts of ESTEEM are based on earlier python scripting by members of my research group including Tim Zuehlsdorff, David Turban and Matt Turner.
- Introduction and Background
- Using ESTEEM
- Parallel Execution
- Examples of using ESTEEM
- Task drivers in ESTEEM
- Solutes module
- Solvate module
- Clusters module
- Spectra module
- Trajectories module
- QMD_Trajectories module
- ML_Training module
- ML_Testing module
- ML_Trajectories module
- Wrappers available in ESTEEM
- Other Wrappers