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) | 8.331 | 11.659 | 12.623 | 66.52 | 85.56 | 88.99 | - | - | Download CIF |
| MACE | P-1 (2) | 8.323 | 11.630 | 12.622 | 66.74 | 85.45 | 88.72 | -759.369 eV | 0.12% | Download CIF |
| MACE-OFF | P-1 (2) | 8.029 | 11.470 | 12.488 | 66.54 | 84.65 | 89.63 | -91329.291 kJ/mol | 1.20% | Download CIF |
| UMA Best | P-1 (2) | 8.301 | 11.647 | 12.623 | 66.61 | 85.45 | 89.06 | -760.939 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.827 | 11.340 | 11.977 | 111.71 | 91.42 | 99.57 | -760.214 eV | 8.01% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.523 | 11.531 | 11.768 | 111.53 | 95.30 | 95.67 | -91329.180 kJ/mol | 7.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.783 | 11.740 | 11.980 | 112.29 | 95.17 | 94.99 | -760.658 eV | 7.55% | 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.