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 | Pc (7) | 4.986 | 5.380 | 23.471 | 90.00 | 98.23 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 4.925 | 5.270 | 24.108 | 90.00 | 100.28 | 90.00 | -440.394 eV | 1.19% | Download CIF |
| MACE-OFF | Pc (7) | 4.942 | 5.314 | 23.228 | 90.00 | 97.78 | 90.00 | -52723.063 kJ/mol | 0.57% | Download CIF |
| UMA Best | Pc (7) | 4.996 | 5.391 | 23.521 | 90.00 | 98.23 | 90.00 | -438.592 eV | 0.10% | Download CIF |
| GAFF+MACE | Pc (7) | 4.757 | 5.299 | 24.799 | 90.00 | 100.70 | 90.00 | -440.407 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 4.876 | 5.322 | 23.210 | 90.00 | 97.07 | 90.00 | -52723.063 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | Pc (7) | 4.922 | 5.396 | 23.905 | 90.00 | 98.66 | 90.00 | -438.593 eV | 0.61% | 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.