potfit wiki

open source force-matching

Sidebar

User Guide

Examples

Potential Databases

More

examples:potentials

Examples : Potentials

Tabulated potentials

A good starting point for any binary system potential would be the single element potentials and maybe a combination of both for the mixed potential.

Format 3

A sample format 3 potential file for a binary system for an EAM potential is available with or without the #G header line.

Format 4

A sample format 4 potential file for a binary system (EAM potential) is available here (with the #G header line).

Analytic potentials

Starting potentials for analytic potentials can be generated with the makeapot script.

There are several examples available for the different interactions:

Pair potentials

# atom types special features Link
1 none Example 1
2 global parameters Example 2
2 smooth cutoff Example 3
2 chemical potentials Example 4
2 fixed parameters Example 5
3 invariant potentials Example 6

EAM potentials

# atom types special features Link
1 global smooth cutoff Example 1
2 smooth cutoff Example 2
3 invariant potentials Example 3

# atom types special features Link
1 Example 1
2 Example 2

MEAM potentials

# atom types special features Link
1 Example 1
2 Example 2

Stillinger-Weber potentials

# atom types special features Link
1 Example 1
2 Example 2
3 Example 3

Tersoff potentials

# atom types special features Link
1 Example 1
2 Example 2
3 Example 3