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) | 7.802 | 15.200 | 16.663 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.856 | 14.498 | 16.831 | 90.00 | 90.00 | 90.00 | -1402.460 eV | 1.05% | Download CIF |
| MACE-OFF | P212121 (19) | 7.623 | 14.665 | 16.481 | 90.00 | 90.00 | 90.00 | -132080.245 kJ/mol | 1.15% | Download CIF |
| UMA Best | P212121 (19) | 7.803 | 15.203 | 16.669 | 90.00 | 90.00 | 90.00 | -1394.237 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.854 | 14.501 | 16.847 | 90.00 | 90.00 | 90.00 | -1402.451 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.640 | 14.498 | 16.608 | 90.00 | 90.00 | 90.00 | -132080.247 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.842 | 14.938 | 16.860 | 90.00 | 90.00 | 90.00 | -1394.166 eV | 0.57% | 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.