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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.

Interatomic Potentials (Force fields)

Elements

1
H
















2
He
3
Li
4
Be










5
B
6
C
7
N
8
O
9
F
10
Ne
11
Na
12
Mg










13
Al
14
Si
15
P
16
S
17
Cl
18
Ar
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
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
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
87
Fr
88
Ra
**
104
Rf
105
Db
106
Sg
107
Bh
108
Hs
109
Mt
110
Ds
111
Rg
112
Cn
113
Nh
114
Fl
115
Mc
116
Lv
117
Ts
118
Og



















*
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

Listed alphabetically by the elemental system or the compound(s) the potentials were designed for. For elemental systems, the components are listed alphabetically.

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

NOTE: multi-component element system potentials may not be applicable to the full composition range as they are often designed for specific compounds and/or composition ranges. See potential descriptions for more usage information.


Citing

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

C.A. Becker, F. Tavazza, Z.T. Trautt, and R.A. Buarque de Macedoc (2013), "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. DOI: 10.1016/j.cossms.2013.10.001 URL: https://www.ctcms.nist.gov/potentials


Submissions and Requests

Submissions

New potentials can be submitted to the repository by sending an email to potentials@nist.gov. Note that we prefer to receive potential files directly from the developers to better ensure that the hosted implementations are consistent with the original version and that we have permission to share their work.

If you submit a new potential, we ask for the following information:

SUBMIT POTENTIAL

Requests

If you do not find the element or alloy potential you are seeking, send an email to potentials@nist.gov, and we will post the request. All of the potentials we have available are posted on the site. Please do not request that files be sent via email. This site reflects what has been submitted, so it is not a complete survey of interatomic potentials for any or all systems.

RECENT REQUESTS


Additional Resources

Documentation and links to other internal and external resources.

ATOMMAN DOCUMENTATION describing the atomman Python package for setting up, running, and processing LAMMPS simulations.

IPRPY DOCUMENTATION describing the iprPy calculation framework and the property calculations performed on this site.

LINKS TO EXTERNAL RESOURCES related to interatomic potentials, reference data, and anything else we think might be useful.


Workshops

NIST and the Interatomic Potentials Repository have hosted a number of workshops on "Atomistic Simulations for Industrial Needs."

WORKSHOP INFORMATION AND AVAILABLE PRESENTATIONS


Website Information

More information about the content hosted on the website and the website itself.

FREQUENTLY ASKED QUESTIONS about potentials formats and usage.

REFERENCES for all interatomic potentials listed at this site.

UPDATES to the website and available content.

PEOPLE current and present that have contributed to the website.

WEBSITE USAGE details since April 2008.

Date Created: October 5, 2010 | Last updated: September 28, 2018