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) | 5.200 | 8.894 | 26.026 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.121 | 8.830 | 25.904 | 90.00 | 90.00 | 90.00 | -843.027 eV | 0.45% | Download CIF |
| MACE-OFF | P212121 (19) | 5.090 | 8.532 | 26.148 | 90.00 | 90.00 | 90.00 | -109359.981 kJ/mol | 1.11% | Download CIF |
| UMA Best | P212121 (19) | 5.194 | 8.886 | 26.011 | 90.00 | 90.00 | 90.00 | -839.559 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.998 | 8.869 | 26.193 | 90.00 | 90.00 | 90.00 | -843.041 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.120 | 8.456 | 26.152 | 90.00 | 90.00 | 90.00 | -109359.975 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.215 | 8.745 | 26.215 | 90.00 | 90.00 | 90.00 | -839.502 eV | 0.45% | 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.