{ "contributor-id" "4d62befd-21c4-42b8-a472-86132e6591f3" "description" "Given an xyz file corresponding to a finite cluster of atoms, this Test Driver computes the total potential energy and atomic forces on the configuration. The positions are then relaxed using conjugate gradient minimization and the final positions and forces are recorded. These results are primarily of interest for training machine-learning algorithms." "developer" [ "4d62befd-21c4-42b8-a472-86132e6591f3" ] "disclaimer" "See 'runner' for xyz format requirements." "doi" "10.25950/b47dd4c4" "domain" "openkim.org" "executables" [ "runner" "test_template/template_" ] "extended-id" "ClusterEnergyAndForces__TD_000043093022_003" "kim-api-version" "2.0" "maintainer-id" "4d62befd-21c4-42b8-a472-86132e6591f3" "properties" [ "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-cluster-relaxed" ] "publication-year" "2019" "simulator-name" "LAMMPS" "title" "Conjugate gradient relaxation of atomic cluster v003" }