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) | 7.800 | 8.200 | 8.789 | 90.00 | 117.89 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 7.860 | 8.468 | 9.162 | 90.00 | 122.03 | 90.00 | -319.169 eV | 1.76% | Download CIF |
| MACE-OFF | Pc (7) | 7.955 | 7.811 | 8.638 | 90.00 | 120.10 | 90.00 | -66835.964 kJ/mol | 1.61% | Download CIF |
| UMA Best | Pc (7) | 8.066 | 8.482 | 9.001 | 90.00 | 118.28 | 90.00 | -320.423 eV | 1.58% | Download CIF |
| GAFF+MACE | Pc (7) | 7.896 | 8.447 | 9.188 | 90.00 | 122.51 | 90.00 | -319.165 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 8.066 | 7.737 | 8.725 | 90.00 | 121.42 | 90.00 | -66835.958 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | Pc (7) | 8.253 | 8.480 | 9.104 | 90.00 | 122.10 | 90.00 | -320.390 eV | 2.52% | 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.