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) | 6.797 | 12.133 | 12.468 | 69.55 | 81.77 | 85.67 | - | - | Download CIF |
| MACE | P-1 (2) | 6.765 | 12.064 | 12.399 | 69.46 | 81.71 | 85.55 | -660.822 eV | 0.29% | Download CIF |
| MACE-OFF | P-1 (2) | 6.668 | 11.963 | 12.178 | 69.56 | 81.86 | 85.82 | -73687.737 kJ/mol | 0.96% | Download CIF |
| UMA Best | P-1 (2) | 6.798 | 12.139 | 12.463 | 69.57 | 81.82 | 85.69 | -658.264 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.673 | 12.052 | 12.368 | 69.40 | 81.19 | 85.32 | -660.832 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.570 | 12.018 | 12.151 | 69.24 | 82.32 | 85.79 | -73687.737 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.604 | 12.164 | 12.540 | 68.85 | 82.35 | 85.95 | -658.268 eV | 0.75% | 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.