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 | C2/m (12) | 6.478 | 10.136 | 9.742 | 90.00 | 90.97 | 90.00 | - | - | Download CIF |
| MACE | C2/m (12) | 6.479 | 10.086 | 9.909 | 90.00 | 90.47 | 90.00 | -475.145 eV | 0.42% | Download CIF |
| MACE-OFF | C2/m (12) | 6.800 | 9.495 | 9.016 | 90.00 | 91.52 | 90.00 | -43927.086 kJ/mol | 3.17% | Download CIF |
| UMA Best | C2/m (12) | 6.445 | 10.052 | 9.712 | 90.00 | 90.73 | 90.00 | -472.190 eV | 0.30% | Download CIF |
| GAFF+MACE | Pc (7) | 10.045 | 10.099 | 6.284 | 90.00 | 90.44 | 90.00 | -475.056 eV | 15.20% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 9.085 | 9.541 | 6.742 | 90.00 | 91.29 | 90.00 | -43927.073 kJ/mol | 12.85% | Download CIF |
| GAFF+UMA | Pc (7) | 9.874 | 10.079 | 6.326 | 90.00 | 90.70 | 90.00 | -472.180 eV | 14.70% | 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.