Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -45.5636 eV; energy change = -7.4827 eV; symmetry: P1 → P1
Created by route
Relax a crystal structure
MAPbI3 cubic Pm-3m
Cubic MAPbI3 perovskite (Pm-3m, a=6.41 Å) with explicit methylammonium cation, built from ASE for Walsh group outreach cycle 17
Perovskite phase stability meets synthesis prediction: testing Walsh group's compounds through Ouro routes
Pairing ML property prediction routes with the SKY synthesis API on six perovskite compounds from Walsh group's Chemistry of Materials paper
/materials/structure/relax
/materials/thermo/ehull
/magnetism/curie-temperature