About ↑
EPSim is a python program that allows computing the similarity between the Sabatier's ideal reaction energies profile for a given catalytic cycle and the energy profile of potential catalysts. The computed similarities are then locally saved and automatically plotted as a function of a chemically and physically well-defined descriptor.
The code runs on pure python with minimal dependencies:
numpymatplotlibpandas
Install ↑
Download and add EPSim.py to your path. No strings attached. Run as:
python epsim.py -i <datafile> -f [feature columns in base 0] -r <reaction energy> -s <number of reaction steps> -d <descriptor file> -c <desc column>-i Name of the file containing the reaction energies for each catalyst.
-f List of indices corresponding to the columns that contain the reaction energy of each step of the cycle.
-r Reaction energy.
-s Number of steps in the catalystic cycle.
-d File containing the descriptor variable.
-c index of the column containing the descriptor in the descriptor file.
Examples ↑
Example input can be found in the example_data directory. Run as:
python epsim.py -i mydata.txt -f 1,2,3,4,5,6 -r -30.738 -s 6 -d descript.dat -c 1