@mmoderwell

Phase diagram of Mn2Sb with Orb v3 conservative inf MPA; eabovehull: 0.178457 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -21.8835 eV; energy change = -0.9140 eV; symmetry: Cm → I4/mmm

Crystal structure for Mn2Sb generated by GPSK-300 (3-channel reciprocal-space DiT). 3 sites, min distance 2.269A, selected from 3 candidates.

Mn4Ni2C (best of 5 space groups, final: Amm2 #38, optimized: 401 steps, cell relaxed, symmetry refined)

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -43.1496 eV; energy change = -52.2380 eV; symmetry: P1 → P1

OMatG predicted WSe2 crystal (space group: Cm #8, crystal system: monoclinic)

Crystal structure for WSe2 generated by GPSK-300 (3-channel reciprocal-space DiT). 6 sites, min distance 1.545A, selected from 4 candidates.

Phase diagram of Na2SiIr with Orb v3 conservative inf MPA; eabovehull: 0.528841 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -64.6621 eV; energy change = -1.0401 eV; symmetry: F-43m → F-43m

Predicted CIF from PXRD generated with deCIFer

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -1184.0155 eV; energy change = -6.5507 eV; symmetry: P-3m1 → P1

Supercell 4x4x4 of WSe2 (Space group: P-3m1, 768 symmetry operations)

WSe2 (space group: P-3m1 #164, crystal system: trigonal, point group: -3m)

Supercell 2x2x2 of BaSrCaCuO5 (Space group: P4mm, 64 symmetry operations)

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -51.0833 eV; energy change = -3.9952 eV; symmetry: P4mm → P4mm

BaCaCuSrO (space group: P4mm #99, crystal system: tetragonal, point group: 4mm) (missed expected composition: BaCaCuSrO)

MatterGen generated Mn5Sb7 crystal (space group: Pm #6, crystal system: monoclinic)

Phase diagram of SiO2 with Orb v3 conservative inf MPA; eabovehull: 0.257993 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -183.6866 eV; energy change = 0.0000 eV; symmetry: P-4m2 → P-4m2

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -22.9608 eV; energy change = 0.0000 eV; symmetry: P-4m2 → P-4m2