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) | 6.822 | 9.756 | 15.425 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.383 | 9.309 | 16.123 | 90.00 | 90.00 | 90.00 | -705.049 eV | 2.59% | Download CIF |
| MACE-OFF | P212121 (19) | 6.131 | 9.658 | 14.086 | 90.00 | 90.00 | 90.00 | -97969.485 kJ/mol | 3.30% | Download CIF |
| UMA Best | P212121 (19) | 6.645 | 9.719 | 15.981 | 90.00 | 90.00 | 90.00 | -704.022 eV | 1.10% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.473 | 9.563 | 14.975 | 90.00 | 90.00 | 90.00 | -704.921 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.341 | 9.849 | 15.215 | 90.00 | 90.00 | 90.00 | -98683.320 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.622 | 9.658 | 15.847 | 90.00 | 90.00 | 90.00 | -704.171 eV | 1.11% | 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.