Genarris 3.0: Generating Close-Packed Molecular Crystal Structures with Rigid Press.

ABSTRACT: Polymorphism in molecular crystals influences their properties and performance. Crystal structure prediction (CSP) can help explore the crystal structure landscape and discover potentially stable polymorphs computationally. We present a new version of the Genarris open-source code, which generates random molecular crystal structures in all space groups and applies physical constraints on intermolecular distances. The main new feature in Genarris 3.0 is the "Rigid Press" algorithm, which uses a regularized hard-sphere potential to compress the unit cell and achieve a maximally close-packed structure based on purely geometric considerations without performing any energy evaluations. In addition, Genarris 3.0 is interfaced with machine-learned interatomic potentials (MLIPs) to accelerate the

SUBMITTER: Yang Y 

PROVIDER: S-EPMC12613321 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature