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) | 9.476 | 13.049 | 14.975 | 75.49 | 71.89 | 68.72 | - | - | Download CIF |
| MACE | P-1 (2) | 9.318 | 12.786 | 14.505 | 76.37 | 73.50 | 69.04 | -1091.968 eV | 1.40% | Download CIF |
| MACE-OFF | P-1 (2) | 9.256 | 12.759 | 14.551 | 75.28 | 71.61 | 68.89 | -114250.634 kJ/mol | 1.29% | Download CIF |
| UMA | P-1 (2) | 9.447 | 12.991 | 14.937 | 91.33 | 108.29 | 111.32 | -1085.913 eV | 8.95% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.307 | 12.730 | 14.310 | 78.16 | 74.74 | 69.62 | -1091.923 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.231 | 12.720 | 14.477 | 76.95 | 73.86 | 69.17 | -114250.618 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 9.394 | 12.918 | 14.664 | 77.20 | 73.38 | 68.81 | -1085.829 eV | 0.96% | 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.