Overview
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, ReaxFF, 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 |
Alloy, Compound, Coarse-Grained and Fictional Potentials
The following is a list of all of the multi-element systems and non-elemental materials that we host potentials for. NOTE: be sure to read the potential descriptions! The multi-component potentials may not be applicable to the full composition range as they are often designed for specific compounds and/or composition ranges. Coarse-grained potentials reduce the simulation complexity by representing alloy compositions or molecules with a single particle type. Fictional potentials were purposefully fit to unrealistic target properties and therefore should not be used to accurately represent real materials.
Citing
If you find this website useful please cite this project in addition to any interatomic potentials you use:
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
L.M. Hale, Z.T. Trautt, and C.A. Becker (2018), "Evaluating variability with atomistic simulations: the effect of potential and calculation methodology on the modeling of lattice and elastic constants," Modelling and Simulation in Materials Science and Engineering, 26, 055003. DOI: 10.1088/1361-651X/aabc05
URL: https://www.ctcms.nist.gov/potentials Website DOI: 10.18434/m37
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:
- Citation information associated with the potential. For unpublished potentials, let us know who developed the model and the year it was created. Publication information can be added later for works that are in preparation.
- Copies of any potential files or list of potential parameters to post, and what format they are in. These can be in any format and for any class of interatomic potential.
- Any usage notes. These are things such as "this potential was designed for..." or "should not be used for ..." to make it clear what the model's intended usage is to website visitors.
- If needed, any additional notes relating to the implementation. If the potential is in a non-standard format, describe the format and how it can be used. If the potential files were converted from another format, provide conversion information and validation checks. If it is an update/correction to an existing implementation, provide details.
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.
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.