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) | 11.878 | 15.477 | 7.194 | 90.00 | 114.19 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 11.638 | 15.326 | 7.189 | 90.00 | 114.25 | 90.00 | -824.404 eV | 0.52% | Download CIF |
| MACE-OFF | Cc (9) | 11.633 | 15.215 | 7.094 | 90.00 | 113.57 | 90.00 | -89476.805 kJ/mol | 0.92% | Download CIF |
| UMA Best | Cc (9) | 11.804 | 15.361 | 7.144 | 90.00 | 114.23 | 90.00 | -821.693 eV | 0.35% | Download CIF |
| GAFF+MACE | Cc (9) | 11.677 | 15.286 | 7.276 | 90.00 | 116.15 | 90.00 | -824.410 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 11.604 | 15.213 | 7.130 | 90.00 | 114.56 | 90.00 | -89476.804 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | Cc (9) | 11.818 | 15.434 | 7.148 | 90.00 | 115.61 | 90.00 | -821.674 eV | 0.37% | 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.