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) | 9.895 | 10.093 | 19.840 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.544 | 9.921 | 19.561 | 90.00 | 90.00 | 90.00 | -1303.365 eV | 1.11% | Download CIF |
| MACE-OFF | P212121 (19) | 9.181 | 9.987 | 19.311 | 90.00 | 90.00 | 90.00 | -121329.893 kJ/mol | 1.82% | Download CIF |
| UMA Best | P212121 (19) | 9.741 | 9.987 | 19.739 | 90.00 | 90.00 | 90.00 | -1298.973 eV | 0.52% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.317 | 9.963 | 19.778 | 90.00 | 90.00 | 90.00 | -1303.108 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.299 | 9.868 | 19.505 | 90.00 | 90.00 | 90.00 | -121329.794 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.413 | 10.051 | 19.753 | 90.00 | 90.00 | 90.00 | -1298.914 eV | 0.95% | 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.