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) | 9.823 | 11.732 | 12.268 | 114.14 | 111.17 | 96.55 | - | - | Download CIF |
| MACE | P-1 (2) | 9.650 | 11.649 | 12.128 | 114.03 | 110.76 | 97.34 | -733.429 eV | 0.72% | Download CIF |
| MACE-OFF | P-1 (2) | 9.573 | 11.592 | 11.998 | 114.93 | 110.96 | 95.96 | -77748.368 kJ/mol | 1.14% | Download CIF |
| UMA Best | P-1 (2) | 9.814 | 11.729 | 12.249 | 114.18 | 111.14 | 96.60 | -731.860 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.032 | 11.669 | 12.367 | 112.68 | 106.08 | 96.98 | -733.293 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.115 | 11.589 | 11.981 | 114.53 | 106.34 | 95.43 | -77748.298 kJ/mol | 2.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.443 | 11.693 | 12.142 | 112.72 | 108.63 | 96.74 | -731.774 eV | 1.26% | 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.