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) | 8.271 | 9.614 | 23.812 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.128 | 9.396 | 23.320 | 90.00 | 90.00 | 90.00 | -1281.860 eV | 1.01% | Download CIF |
| MACE-OFF | P212121 (19) | 7.992 | 9.438 | 23.438 | 90.00 | 90.00 | 90.00 | -143818.677 kJ/mol | 1.13% | Download CIF |
| UMA Best | P212121 (19) | 8.272 | 9.618 | 23.818 | 90.00 | 90.00 | 90.00 | -1278.621 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.074 | 9.246 | 23.533 | 90.00 | 90.00 | 90.00 | -1281.862 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.970 | 9.327 | 23.647 | 90.00 | 90.00 | 90.00 | -143818.679 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.213 | 9.446 | 24.054 | 90.00 | 90.00 | 90.00 | -1278.493 eV | 0.58% | 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.