HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 8.796 | 10.003 | 14.664 | 95.04 | 95.25 | 110.52 | - | - | Download CIF |
| MACE | P-1 (2) | 8.681 | 9.940 | 14.656 | 95.28 | 94.73 | 111.01 | -804.700 eV | 0.45% | Download CIF |
| MACE-OFF | P-1 (2) | 8.644 | 9.836 | 14.338 | 94.73 | 96.11 | 110.28 | -94437.260 kJ/mol | 1.07% | Download CIF |
| UMA Best | P-1 (2) | 8.799 | 10.010 | 14.667 | 95.07 | 95.26 | 110.54 | -802.331 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.328 | 10.086 | 14.600 | 95.63 | 93.70 | 109.92 | -804.523 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.367 | 9.971 | 14.261 | 95.48 | 94.30 | 107.68 | -94437.111 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.573 | 10.120 | 14.466 | 95.47 | 94.01 | 109.03 | -802.248 eV | 1.14% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.