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) | 7.465 | 12.467 | 13.702 | 68.75 | 79.50 | 86.08 | - | - | Download CIF |
| MACE | P-1 (2) | 7.523 | 12.364 | 13.331 | 69.18 | 78.59 | 87.69 | -763.396 eV | 0.99% | Download CIF |
| MACE-OFF | P-1 (2) | 7.433 | 12.366 | 13.603 | 68.68 | 79.48 | 86.23 | -89388.700 kJ/mol | 0.35% | Download CIF |
| UMA Best | P-1 (2) | 7.468 | 12.473 | 13.708 | 68.77 | 79.50 | 86.08 | -758.172 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.573 | 12.501 | 13.197 | 69.74 | 77.10 | 86.75 | -763.400 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.390 | 12.368 | 13.356 | 69.92 | 78.94 | 85.48 | -89388.686 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.497 | 12.508 | 13.504 | 69.86 | 79.08 | 85.67 | -758.108 eV | 0.55% | 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.