The lack of adequately predictive atomistic empirical models precludes meaningful simulations for many materials systems. We describe advances in the development of a hybrid, population based optimization strategy intended for the automated development of material specific interatomic potentials. We compare two strategies for parallel genetic programming and show that the Hierarchical Fair Competition algorithm produces better results in terms of transferability, despite a lower training set accuracy. We evaluate the use of hybrid local search and several fitness models using system energies and/or particle forces. We demonstrate a drastic reduction in the computation time with the use of a correlation-based fitness statistic. We show that the problem difficulty increases with the number of atoms present in the systems used for model development and demonstrate that vectorization can help to address this issue. Finally, we show that with the use of this method, we are able to “rediscover” the exact model for simple known two- and three-body interatomic potentials using only the system energies and particle forces from the supplied atomic configurations.

1.
R.
Everaers
and
M. R.
Ejtehadi
,
Phys. Rev. E
67
,
041710
(
2003
).
2.
M.
Muller
,
K.
Katsov
, and
M.
Schick
,
Phys. Rep.
434
,
113
(
2006
).
3.
J.
Baschnagel
,
K.
Binder
,
P.
Doruker
,
A. A.
Gusev
,
O.
Hahn
,
K.
Kremer
,
W. L.
Mattice
,
F.
Muller-Plathe
,
M.
Murat
,
W.
Paul
,
S.
Santos
,
U. W.
Suter
, and
V.
Tries
,
Advances in Polymer Science: Viscoelasticity, Atomistic Models, Statistical Chemistry
(
Springer
,
Berlin
,
2000
), Vol.
152
, pp.
41
.
4.
S. O.
Nielsen
,
C. F.
Lopez
,
G.
Srinivas
, and
M. L.
Klein
,
J. Phys.: Condens. Matter
16
,
R481
(
2004
).
5.
V.
Tozzini
,
Curr. Opin. Struct. Biol.
15
,
144
(
2005
).
6.
P. J.
Bond
,
J.
Holyoake
,
A.
Ivetac
,
S.
Khalid
, and
M. S. P.
Sansom
,
J. Struct. Biol.
157
,
593
(
2007
).
8.
L.
Saiz
and
M. L.
Klein
,
Acc. Chem. Res.
35
,
482
(
2002
).
9.
S.
Izvekov
and
G. A.
Voth
,
J. Phys. Chem. B
109
,
2469
(
2005
).
10.
W. G.
Noid
,
J. W.
Chu
,
G. S.
Ayton
,
V.
Krishna
,
S.
Izvekov
,
G. A.
Voth
,
A.
Das
, and
H. C.
Andersen
,
J. Chem. Phys.
128
,
11
(
2008
).
11.
S.
Izvekov
and
G. A.
Voth
,
J. Chem. Phys.
123
,
13
(
2005
).
12.
M.
Praprotnik
,
L.
Delle Site
, and
K.
Kremer
,
Annu. Rev. Phys. Chem.
59
,
545
(
2008
).
13.
J. R.
Koza
,
Genetic Programming
(
MIT Press
,
Cambridge, Massachusetts
,
1992
).
14.
M.
Schmidt
and
H.
Lipson
,
Science
324
,
81
(
2009
).
15.
A.
Gross
,
M.
Scheffler
,
M. J.
Mehl
, and
D. A.
Papaconstantopoulos
,
Phys. Rev. Lett.
82
,
1209
(
1999
).
16.
G.
Wiesenekker
,
G. J.
Kroes
, and
E. J.
Baerends
,
J. Chem. Phys.
104
,
7344
(
1996
).
17.
J.
Behler
,
S.
Lorenz
, and
K.
Reuter
,
J. Chem. Phys.
127
,
014705
(
2007
).
18.
F.
Camastra
,
Pattern Recogn.
36
,
2945
(
2003
).
19.
R. P. A.
Bettens
and
M. A.
Collins
,
J. Chem. Phys.
111
,
816
(
1999
).
20.
C.
Crespos
,
M. A.
Collins
,
E.
Pijper
, and
G. J.
Kroes
,
Chem. Phys. Lett.
376
,
566
(
2003
).
21.
C.
Crespos
,
M. A.
Collins
,
E.
Pijper
, and
G. J.
Kroes
,
J. Chem. Phys.
120
,
2392
(
2004
).
22.
H. F.
Busnengo
,
W.
Dong
, and
A.
Salin
,
Chem. Phys. Lett.
320
,
328
(
2000
).
23.
C.
Crespos
,
H. F.
Busnengo
,
W.
Dong
, and
A.
Salin
,
J. Chem. Phys.
114
,
10954
(
2001
).
24.
25.
R. A.
Olsen
,
H. F.
Busnengo
,
A.
Salin
,
M. F.
Somers
,
G. J.
Kroes
, and
E. J.
Baerends
,
J. Chem. Phys.
116
,
3841
(
2002
).
26.
A. C. P.
Bittencourt
,
F. V.
Prudente
, and
J. D. M.
Vianna
,
Chem. Phys.
297
,
153
(
2004
).
27.
F. V.
Prudente
,
P. H.
Acioli
, and
J. J. S.
Neto
,
J. Chem. Phys.
109
,
8801
(
1998
).
28.
D. E.
Makarov
and
H.
Metiu
,
J. Chem. Phys.
108
,
590
(
1998
).
29.
A.
Slepoy
,
M. D.
Peters
, and
A. P.
Thompson
,
J. Comput. Chem.
28
,
2465
(
2007
).
30.
F. H.
Stillinger
and
T. A.
Weber
,
Phys. Rev. B
31
,
5262
(
1985
).
31.
32.
S. J.
Cook
and
P.
Clancy
,
Phys. Rev. B
47
,
7686
(
1993
).
33.
C.
Cagne
and
M.
Parizeau
,
Int. J. Pattern Recognit. Artif. Intell.
15
,
173
(
2006
).
34.
M.
Snir
,
S.
Otto
,
S.
Huss-Lederman
,
D.
Walker
, and
J.
Dongarra
,
MPI: The Complete Reference
(
MIT Press
,
Cambridge, MA
,
1995
).
35.
M.
Nowostawski
and
R.
Poli
,
International Conference on Knowledge-Based Intelligent Information Engineering Systems
, Adelaide,
1999
(unpublished), p.
88
.
36.
J. J.
Hu
,
E.
Goodman
,
K.
Seo
,
Z.
Fan
, and
R.
Rosenberg
,
Evol. Comput.
13
,
241
(
2005
).
37.
J. J.
Hu
,
E.
Goodman
,
K.
Seo
, and
M.
Pei
,
Proceedings of the Genetic and Evolutionary Computation Conference
, New York,
2002
(unpublished), p.
772
.
38.
Y.
Yang
,
C.
Wang
, and
C. K.
Soh
,
J. Comput. Civ. Eng.
21
,
311
(
2007
).
39.
J. A.
Nelder
and
R.
Mead
,
Comput. J.
7
,
308
(
1965
).
40.
J. E.
Lennard-Jones
,
“Cohesion”, Proceedings of the Physical Society
43
,
461
(
1931
).
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