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) | 8.083 | 12.755 | 16.376 | 99.04 | 95.11 | 96.19 | - | - | Download CIF |
| MACE | P-1 (2) | 8.094 | 12.333 | 16.315 | 98.69 | 93.24 | 95.68 | -1104.896 eV | 0.89% | Download CIF |
| MACE-OFF | P-1 (2) | 7.680 | 12.611 | 16.127 | 98.64 | 94.86 | 95.96 | -126903.597 kJ/mol | 1.35% | Download CIF |
| UMA Best | P-1 (2) | 8.083 | 12.760 | 16.382 | 99.04 | 95.10 | 96.19 | -1101.186 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.096 | 12.278 | 16.328 | 98.57 | 92.95 | 95.57 | -1104.906 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.625 | 12.631 | 16.241 | 98.92 | 94.75 | 95.49 | -126903.556 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.866 | 12.739 | 16.514 | 98.88 | 95.43 | 95.96 | -1101.138 eV | 0.67% | 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.