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) | 10.232 | 11.360 | 12.092 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.952 | 10.995 | 11.223 | 90.00 | 90.00 | 90.00 | -906.485 eV | 2.19% | Download CIF |
| MACE-OFF | P212121 (19) | 10.225 | 10.839 | 11.259 | 90.00 | 90.00 | 90.00 | -93493.042 kJ/mol | 1.92% | Download CIF |
| UMA Best | P212121 (19) | 10.178 | 11.281 | 11.954 | 90.00 | 90.00 | 90.00 | -903.577 eV | 0.39% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.980 | 10.986 | 11.189 | 90.00 | 90.00 | 90.00 | -906.491 eV | 2.20% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.218 | 10.827 | 11.220 | 90.00 | 90.00 | 90.00 | -93493.013 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.060 | 11.506 | 11.583 | 90.00 | 90.00 | 90.00 | -903.557 eV | 1.20% | 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.