Interatomic Potentials Repository Project
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Overview

Ni stacking fault energy This repository provides a source for interatomic potentials (force fields), related files, and evaluation tools to help researchers obtain interatomic models and judge their quality and applicability. Users are encouraged to download and use interatomic potentials, with proper acknowledgement, and developers are welcome to contribute potentials for inclusion. The files provided have been submitted or vetted by their developers and appropriate references are provided. All classes of potentials (e.g., MEAM, ADP, COMB, Reax, EAM, etc.) and materials are welcome. Interatomic potentials and/or related files are currently available for various metals, semiconductors, oxides, and carbon-containing systems.

If you do not find the element or alloy potential you are seeking, send an email to Chandler.Becker@nist.gov, and we may be able to help. This site reflects what has been submitted, so it is not a complete survey of interatomic potentials for any or all systems. Here is a list of recent requests for potentials.

If you find this website useful, including using potentials you downloaded, please cite this project in addition to the proper interatomic potential reference:

C.A. Becker, et al., "Considerations for choosing and using force fields and interatomic potentials in materials science and engineering," Current Opinion in Solid State and Materials Science, 17, 277-283 (2013). http://www.ctcms.nist.gov/potentials

Please note that, due to the wide range of interatomic potential functions and formats, it is the user's responsibility to check that the interatomic potentials produce expected results. More information can be found in the FAQ.


2014 NIST Workshop on Atomistic Simulations for Industrial Needs: Gas separation materials. More information is here. Note that registration is required.


WHAT IS AVAILABLE? Bibliography for the available interatomic potentials at this site. Links are provided to the proper pages to download relevant files.

OTHER INTERATOMIC POTENTIALS EFFORTS Other places we know about to find interatomic potentials and forcefields. This list is incomplete. Please let us know about additional projects to include.

OTHER RESOURCES: Additional resources (projects, websites, etc.) related to interatomic potentials, reference data, and anything else we think might be useful.

WHAT IS NEW? Recent additions to the repository. Please send feedback and contributions to: Chandler.Becker@nist.gov


Interatomic Potentials (Force fields)

To see available potentials containing an element, go to the page for that element.

Elements


1
















18
1
1
H
2










13
14
15
16
17
2
He
2
3
Li
4
Be










5
B
6
C
7
N
8
O
9
F
10
Ne
3
11
Na
12
Mg
3
4
5
6
7
8
9
10
11
12
13
Al
14
Si
15
P
16
S
17
Cl
18
Ar
4
19
K
20
Ca
21
Sc
22
Ti
23
V
24
Cr
25
Mn
26
Fe
27
Co
28
Ni
29
Cu
30
Zn
31
Ga
32
Ge
33
As
34
Se
35
Br
36
Kr
5
37
Rb
38
Sr
39
Y
40
Zr
41
Nb
42
Mo
43
Tc
44
Ru
45
Rh
46
Pd
47
Ag
48
Cd
49
In
50
Sn
51
Sb
52
Te
53
I
54
Xe
6
55
Cs
56
Ba
*
72
Hf
73
Ta
74
W
75
Re
76
Os
77
Ir
78
Pt
79
Au
80
Hg
81
Tl
82
Pb
83
Bi
84
Po
85
At
86
Rn
7
87
Fr
88
Ra
**
104
Rf
105
Db
106
Sg
107
Bh
108
Hs
109
Mt
110
Ds
111
Rg
112
Cn
113
Uut
114
Fl
115
Uup
116
Lv
117
Uus
118
Uuo





















*
57
La
58
Ce
59
Pr
60
Nd
61
Pm
62
Sm
63
Eu
64
Gd
65
Tb
66
Dy
67
Ho
68
Er
69
Tm
70
Yb
71
Lu



**
89
Ac
90
Th
91
Pa
92
U
93
Np
94
Pu
95
Am
96
Cm
97
Bk
98
Cf
99
Es
100
Fm
101
Md
102
No
103
Lr


Alloys, Compounds, and Mixtures

Grouped by the number of elements or species, not the type of bonding.
Binaries (two elements)
Al-Co Ag-Cu Al-Cu Al-Fe Al-H Al-Mg
Al-Ni Al-Pb Al-Sm Al-Ti C-Fe C-H
Cu-Ag Cu-Al Co-Al Co-Ni Cr-Fe Cr-Ni
Cu-Fe Cu-Ni Cu-Pb Cu-Ta Cu-Zr Fe-Al
Fe-C Fe-Cr Fe-Cu Fe-Ni Fe-P Fe-V
Mg-Al Ni-Al Ni-Co Ni-Cr Ni-Cu Ni-Fe
Ni-Zr P-Fe Pb-Al Pb-Cu Pd-H Ta-Cu
Ti-Al UO2 (U,Pu,Np)O2 V-Fe Zr-Cu Zr-Ni
Ternaries (three elements)
AgTaO3 Al-Mn-Pd
C-H-O Fe-Cu-Ni
Fe-Ni-Cr Ni-Al-Co
Ni-Al-H Pd-Ag-H
U-Mo-Xe
Higher order (four or more elements)
Al-Si-Mg-Cu-Fe
Zn-Cd-Hg-S-Se-Te (II-VI semiconductor compounds)

Fictional potentials. These are included for reproducibility but not meant to accurately reflect real materials.

Notes

  • See the FAQ for information on interatomic potential and file formats.
  • Many alloys are listed under both A-B and B-A for convenience. The order of elements in the interatomic potential files is often set by the potential developers, so it is up to the user to be sure the correct types are set in the simulation program. For example, a potential may specify that element A is atomic type 1 and element B is atomic type 2, and the user will need to decide whether this ordering must be maintained in the simulation input files.
  • The order of interatomic potential files for each element or alloy is reverse-chronological by publication date.
  • References for the interatomic potentials can be found here or with the potentials available for download.

Workshops

Each year since 2008, NIST has hosted workshops on "Atomistic Simulations for Industrial Needs." The theme for this year is gas separation materials. Information from previous years can be found here.


Website Usage

Interatomic Potentials Repository Project website usage since April 2008.