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) | 7.370 | 7.795 | 11.442 | 91.03 | 93.20 | 90.45 | - | - | Download CIF |
| MACE | P-1 (2) | 7.413 | 7.522 | 11.395 | 88.38 | 87.21 | 86.65 | -439.458 eV | 1.90% | Download CIF |
| MACE-OFF | P-1 (2) | 7.435 | 7.679 | 11.084 | 91.35 | 92.20 | 93.64 | -51856.190 kJ/mol | 1.33% | Download CIF |
| UMA Best | P-1 (2) | 7.599 | 7.815 | 11.523 | 91.33 | 93.08 | 90.44 | -436.729 eV | 0.72% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.441 | 7.572 | 11.473 | 88.47 | 84.77 | 85.55 | -439.486 eV | 2.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.332 | 7.843 | 11.169 | 88.25 | 81.97 | 87.71 | -51856.106 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.460 | 7.777 | 11.249 | 88.12 | 84.05 | 87.19 | -436.551 eV | 1.94% | 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.