open source force-matching https://www.potfit.net/wiki/ Wed, 29 Apr 2026 13:34:12 +0000 FeedCreator 1.8 https://www.potfit.net/wiki/lib/exe/fetch.php?media=wiki:logo.png https://www.potfit.net/wiki/ https://www.potfit.net/wiki/doku.php?id=models:adding_analytic_functions&rev=1561021252 Adding new Analytic Potential Functions ---------- This page describes how you can add your own analytic potential function to potfit. First you should choose a unique name for your potential and use it throughout the program to avoid any naming conflicts. In this case we simply call it $$\phi(r) = \gamma\exp\left(\frac{-r}{\alpha}\right)\cos\left(\beta r\right)$$ anonymous@undisclosed.example.com (Anonymous) Thu, 20 Jun 2019 09:00:52 +0000 https://www.potfit.net/wiki/doku.php?id=models:analytic_functions&rev=1636728966 Analytic potential functions ---------- The following analytic functions are currently implemented in potfit. For details see the functions.h and functions.c files. If you want to add other analytic potentials see this guide. Each function is given in the following form:$c$$$V(r)=c$$$\varepsilon, \sigma$$$V(r)=4\varepsilon\left[\left(\frac{\sigma}{r}\right)^{12}-\left(\frac{\sigma}{r}\right)^{6}\right]$$$D_e, a, r_e$$$V(r)=D_e \left( \left[ 1-\exp\left(-a(r-r_e)\right) \right]^2 - 1 \right)… anonymous@undisclosed.example.com (Anonymous) Fri, 12 Nov 2021 14:56:06 +0000 https://www.potfit.net/wiki/doku.php?id=models:analytic&rev=1550911947 Analytic potentials ---------- Analytic potentials use the parameters $\alpha_i$ as arguments to analytic function templates. A well-known example for this would be the Lennard-Jones potential, which uses two parameters $\epsilon$ and $\sigma$ to define a potential: $$V(r)=4\varepsilon\left[\left(\frac{\sigma}{r}\right)^{12}-\left(\frac{\sigma}{r}\right)^{6}\right]$$ Using an analytic form for $V(r)$ anonymous@undisclosed.example.com (Anonymous) Sat, 23 Feb 2019 08:52:27 +0000 https://www.potfit.net/wiki/doku.php?id=models:main&rev=1550912098 Potential models ---------- potfit supports different ways of defining atomic interactions. All of them use a set of parameters $\alpha_i$ to define a potential function. Depending on the particular implementation these parameters have very different meanings. anonymous@undisclosed.example.com (Anonymous) Sat, 23 Feb 2019 08:54:58 +0000 https://www.potfit.net/wiki/doku.php?id=models:openkim&rev=1551895160 OpenKIM potentials ---------- potfit supports the OpenKIM framework for defining atomic interactions. It is possible to use any OpenKIM model which publishes its parameters. Unfortunately it is currently not possible to check if a model does this on the web interface. anonymous@undisclosed.example.com (Anonymous) Wed, 06 Mar 2019 17:59:20 +0000 https://www.potfit.net/wiki/doku.php?id=models:sidebar&rev=1551894606 Main page ---------- Download Publications Contact About potfit User Guide * Compiling potfit * Options * Running potfit * Parameters * Configuration files * Potential models * Analytic potentials * Analytic functions * OpenKIM potentials * Tabulated potentials * Potential files * Interactions * Algorithms * Output * Units * Utilities * Limitations Examples * Configurations * Potentials * Parameter files * Advanced Examples * Tutorials … anonymous@undisclosed.example.com (Anonymous) Wed, 06 Mar 2019 17:50:06 +0000 https://www.potfit.net/wiki/doku.php?id=models:tabulated&rev=1550911403 Tabulated potentials ---------- Tabulated potentials are defined as a table of potential function values at discrete sampling points. potfit will interpolate between the sampling points to get potential values for all required interatomic distances. anonymous@undisclosed.example.com (Anonymous) Sat, 23 Feb 2019 08:43:23 +0000