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) | 5.553 | 7.692 | 15.676 | 90.00 | 92.81 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 5.641 | 7.521 | 15.164 | 90.00 | 93.51 | 90.00 | -452.620 eV | 1.24% | Download CIF |
| MACE-OFF | Pc (7) | 5.457 | 7.425 | 15.614 | 90.00 | 91.80 | 90.00 | -61061.547 kJ/mol | 1.03% | Download CIF |
| UMA Best | Pc (7) | 5.557 | 7.694 | 15.689 | 90.00 | 92.80 | 90.00 | -450.632 eV | 0.03% | Download CIF |
| GAFF+MACE | Pc (7) | 5.748 | 7.320 | 15.252 | 90.00 | 92.50 | 90.00 | -452.602 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 5.559 | 7.303 | 15.563 | 90.00 | 91.35 | 90.00 | -61061.543 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | Pc (7) | 5.620 | 7.583 | 15.622 | 90.00 | 92.14 | 90.00 | -450.631 eV | 0.56% | 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.