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 | Cc (9) | 4.450 | 22.833 | 10.955 | 90.00 | 97.47 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 4.174 | 24.473 | 10.031 | 90.00 | 90.86 | 90.00 | -722.258 eV | 4.25% | Download CIF |
| MACE-OFF | Cc (9) | 4.258 | 22.795 | 10.763 | 90.00 | 95.21 | 90.00 | -82531.613 kJ/mol | 1.25% | Download CIF |
| UMA Best | Cc (9) | 4.452 | 22.864 | 10.960 | 90.00 | 97.47 | 90.00 | -722.159 eV | 0.04% | Download CIF |
| GAFF+MACE | Cc (9) | 4.256 | 23.849 | 10.100 | 90.00 | 92.95 | 90.00 | -721.916 eV | 3.19% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 4.638 | 22.127 | 10.172 | 90.00 | 96.02 | 90.00 | -82531.264 kJ/mol | 2.55% | Download CIF |
| GAFF+UMA | Cc (9) | 4.697 | 22.492 | 10.534 | 90.00 | 98.20 | 90.00 | -721.773 eV | 1.88% | 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.