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) | 8.033 | 8.584 | 14.344 | 95.16 | 101.34 | 116.36 | - | - | Download CIF |
| MACE | P-1 (2) | 7.952 | 8.450 | 14.030 | 94.65 | 102.47 | 116.48 | -570.074 eV | 0.96% | Download CIF |
| MACE-OFF | P-1 (2) | 7.958 | 8.397 | 13.650 | 93.34 | 101.76 | 116.72 | -64240.689 kJ/mol | 1.57% | Download CIF |
| UMA Best | P-1 (2) | 8.030 | 8.579 | 14.330 | 95.19 | 101.36 | 116.36 | -566.704 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.049 | 8.345 | 13.764 | 93.37 | 102.06 | 116.21 | -570.008 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.926 | 8.383 | 13.564 | 92.99 | 101.60 | 116.19 | -64240.681 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.992 | 8.495 | 14.212 | 94.71 | 101.66 | 116.70 | -566.711 eV | 0.51% | 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.