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) | 14.008 | 14.182 | 15.949 | 115.27 | 90.43 | 105.17 | - | - | Download CIF |
| MACE | P-1 (2) | 13.859 | 14.085 | 15.809 | 115.41 | 90.35 | 105.08 | -1822.430 eV | 0.47% | Download CIF |
| MACE-OFF | P-1 (2) | 13.708 | 14.077 | 15.604 | 64.28 | 89.64 | 74.79 | -183646.859 kJ/mol | 8.45% | Download CIF |
| UMA Best | P-1 (2) | 14.010 | 14.189 | 15.950 | 115.27 | 90.41 | 105.18 | -1814.811 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 13.765 | 14.450 | 14.756 | 79.45 | 67.52 | 79.81 | -1822.071 eV | 9.64% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 13.693 | 14.339 | 14.585 | 79.91 | 67.19 | 79.43 | -183646.651 kJ/mol | 9.79% | Download CIF |
| GAFF+UMA | P-1 (2) | 13.775 | 14.411 | 15.024 | 79.19 | 67.50 | 79.20 | -1814.498 eV | 9.38% | 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.