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) | 3.884 | 12.160 | 13.706 | 96.64 | 98.00 | 98.08 | - | - | Download CIF |
| MACE | P-1 (2) | 3.942 | 12.065 | 13.549 | 96.52 | 98.29 | 99.24 | -398.029 eV | 0.72% | Download CIF |
| MACE-OFF | P-1 (2) | 3.871 | 12.057 | 13.573 | 80.01 | 81.95 | 82.09 | -57774.785 kJ/mol | 4.86% | Download CIF |
| UMA Best | P-1 (2) | 3.887 | 12.166 | 13.721 | 96.65 | 98.05 | 98.09 | -397.410 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.899 | 11.408 | 13.908 | 83.96 | 88.27 | 86.08 | -398.005 eV | 4.53% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.031 | 11.487 | 13.564 | 75.10 | 81.55 | 82.84 | -57774.836 kJ/mol | 6.65% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.940 | 11.495 | 14.087 | 81.98 | 86.63 | 85.16 | -397.362 eV | 5.22% | 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.