This archive contains the data for the paper 'Exploring an Energy Landscape with Digital Alchemy' by J. W. R. Morgan and S. C. Glotzer.

There are four databases, corresponding to the four entries in Table 1. Each database is in PATHSAMPLE format. It is necessary
to download and compile PATHSAMPLE and OPTIM from http://www-wales.ch.cam.ac.uk/software.html Information on the minima and
transition states is provided in the min.data and ts.data files.

The provided pathdata file in each database allows the extraction of the coordinates of a single minimum or transition state. See 
http://www-wales.ch.cam.ac.uk/PATHSAMPLE.2.1.doc/node5.html for details. The provided odata file is for the calculation of
the eigenvectors of a transition state. The coordinates of the transition state must be copied into the odata file at the end
before running OPTIM. See http://www-wales.ch.cam.ac.uk/OPTIM.doc/node4.html for details.

Please contact John Morgan (jwrm2@cam.ac.uk) with any questions.
