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) | 10.670 | 12.395 | 14.291 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.479 | 12.345 | 13.940 | 90.00 | 90.00 | 90.00 | -1259.212 eV | 0.77% | Download CIF |
| MACE-OFF | P212121 (19) | 10.666 | 12.092 | 13.701 | 90.00 | 90.00 | 90.00 | -135030.980 kJ/mol | 1.10% | Download CIF |
| UMA Best | P212121 (19) | 10.638 | 12.353 | 14.196 | 90.00 | 90.00 | 90.00 | -1253.788 eV | 0.22% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.859 | 12.398 | 13.838 | 90.00 | 90.00 | 90.00 | -1258.989 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 11.321 | 12.013 | 13.217 | 90.00 | 90.00 | 90.00 | -135030.684 kJ/mol | 2.78% | Download CIF |
| GAFF+UMA | P212121 (19) | 11.046 | 12.494 | 13.820 | 90.00 | 90.00 | 90.00 | -1253.404 eV | 1.27% | 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.