{
"property-id" "tag:tadmor@noreply.openkim.org,2017-02-01:property/verification-check"
"instance-id" 1
"vc-name" {
"source-value" "vc-dimer-continuity-c1"
}
"vc-description" {
"source-value" "Determines whether a model has a continuous energy and first derivative, i.e. belongs to the C^1 continuity class, for all possible dimers. For a model supporting N species, there are N + N!/(2(N-2)! distinct dimers for all possible species combinations. (For example if N=3, there are 3+3!/2=6 dimers. If the species are A,B,C, the 6 dimers are AA, BB, CC, AB, AC, BC.) For each dimer, the equilibrium separation and cutoff are determined. The continuity across the cutoff is assessed. Then an analysis is performed to detect any discontinuities from half the equilibrium distance to the cutoff. Although the verification check only requires C^1 continuity to pass, continuity up to 3rd order is checked and reported."
}
"vc-category" {
"source-value" "informational"
}
"vc-grade-basis" {
"source-value" "passfail"
}
"vc-grade" {
"source-value" "F"
}
"vc-comment" {
"source-value" "The model is C^0 continuous. This means that the model has continuous energy, but a discontinuous first derivative."
}
"vc-files" {
"source-value" [
"dimer-energy-SnSn.dat"
"dimer-energy-deriv-1-SnSn.dat"
"dimer-energy-deriv-2-SnSn.dat"
"dimer-energy-deriv-3-SnSn.dat"
]
}
}