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 | P212121 (19) | 8.973 | 9.290 | 13.744 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.920 | 9.064 | 13.259 | 90.00 | 90.00 | 90.00 | -788.035 eV | 1.09% | Download CIF |
| MACE-OFF | P212121 (19) | 8.992 | 9.236 | 12.881 | 90.00 | 90.00 | 90.00 | -87230.427 kJ/mol | 1.18% | Download CIF |
| UMA Best | P212121 (19) | 8.970 | 9.283 | 13.733 | 90.00 | 90.00 | 90.00 | -785.176 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.988 | 9.362 | 12.761 | 90.00 | 90.00 | 90.00 | -787.944 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.860 | 9.409 | 12.811 | 90.00 | 90.00 | 90.00 | -87230.436 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.984 | 9.362 | 13.446 | 90.00 | 90.00 | 90.00 | -785.172 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.