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) | 9.901 | 4.782 | 12.337 | 90.00 | 97.92 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 9.819 | 4.767 | 12.178 | 90.00 | 98.38 | 90.00 | -395.722 eV | 0.45% | Download CIF |
| MACE-OFF | Pc (7) | 9.338 | 4.975 | 11.909 | 90.00 | 94.23 | 90.00 | -49656.484 kJ/mol | 2.54% | Download CIF |
| UMA Best | Pc (7) | 9.893 | 4.780 | 12.309 | 90.00 | 97.79 | 90.00 | -394.655 eV | 0.07% | Download CIF |
| GAFF+MACE | Pc (7) | 9.251 | 5.043 | 12.101 | 90.00 | 97.89 | 90.00 | -395.735 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 8.631 | 5.270 | 12.075 | 90.00 | 94.97 | 90.00 | -49656.458 kJ/mol | 4.47% | Download CIF |
| GAFF+UMA | Pc (7) | 9.231 | 5.087 | 12.099 | 90.00 | 95.39 | 90.00 | -394.650 eV | 2.75% | 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.