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) | 8.719 | 11.529 | 12.887 | 86.89 | 72.76 | 74.68 | - | - | Download CIF |
| MACE | P-1 (2) | 8.547 | 11.448 | 12.142 | 84.65 | 73.14 | 73.55 | -773.817 eV | 1.76% | Download CIF |
| MACE-OFF | P-1 (2) | 8.565 | 11.330 | 12.593 | 86.50 | 71.35 | 74.40 | -86213.820 kJ/mol | 1.15% | Download CIF |
| UMA Best | P-1 (2) | 8.688 | 11.501 | 12.865 | 86.85 | 72.70 | 74.62 | -770.438 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.559 | 11.500 | 12.047 | 84.44 | 73.50 | 72.98 | -773.821 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.686 | 11.353 | 12.560 | 83.43 | 70.10 | 72.88 | -86213.821 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.758 | 11.487 | 12.860 | 84.75 | 70.16 | 72.93 | -770.436 eV | 0.77% | 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.