🚀 go-pugleaf

ESPOIR is a Reverse Monte Carlo code for ab initio crystal
structure determination by fittting to "|Fobs|" extracted by
powder diffractometry.

Improvements in the new release, ESPOIR 1.0, include :

- Choosing any space group, not only P1.
- Annealing by reducing progressively the amplitude of atom moves.
- Accepting events that do not improve the fit that helps not getting
               trapped in false minima.
- Restarting automatically when false minima still exist.
- Optimization of the |F| calculation, saving time.
- New examples including the SDPD Round Robin sample I
          [Co(NH3)5CO3]NO3.H2O, and cimetidine C10H16N6S.

               http://www.cristal.org/sdpd/espoir/                (USA)
or           http://pcb4122.univ-lemans.fr/sdpd/espoir/   (France)

Good luck !

--
Armel Le Bail - Universite du Maine, Laboratoire des Fluorures,
CNRS ESA 6010, Av. O. Messiaen, 72085 Le Mans Cedex 9, France
http://www.cristal.org/