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) | 8.990 | 16.126 | 16.361 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.049 | 13.821 | 15.335 | 90.00 | 90.00 | 90.00 | -1430.234 eV | 3.54% | Download CIF |
| MACE-OFF | P212121 (19) | 9.325 | 15.605 | 15.836 | 90.00 | 90.00 | 90.00 | -197903.123 kJ/mol | 1.69% | Download CIF |
| UMA | P212121 (19) | 10.043 | 15.154 | 15.661 | 90.00 | 90.00 | 90.00 | -1422.305 eV | 3.67% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.857 | 15.261 | 15.281 | 90.00 | 90.00 | 90.00 | -1428.834 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.150 | 14.616 | 16.543 | 90.00 | 90.00 | 90.00 | -197904.825 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 9.145 | 15.858 | 16.711 | 90.00 | 90.00 | 90.00 | -1424.228 eV | 0.92% | 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.