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 | P-1 (2) | 6.179 | 11.071 | 11.130 | 100.57 | 90.17 | 95.16 | - | - | Download CIF |
| MACE | P-1 (2) | 6.130 | 10.565 | 11.097 | 102.55 | 94.37 | 93.39 | -517.573 eV | 1.68% | Download CIF |
| MACE-OFF | P-1 (2) | 5.994 | 10.821 | 10.930 | 100.28 | 94.44 | 91.06 | -49228.861 kJ/mol | 1.98% | Download CIF |
| UMA Best | P-1 (2) | 6.182 | 11.078 | 11.135 | 100.56 | 90.16 | 95.15 | -515.685 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.256 | 10.391 | 11.055 | 103.14 | 93.02 | 94.92 | -517.593 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.047 | 10.606 | 10.964 | 102.42 | 90.87 | 92.39 | -49228.848 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.233 | 11.057 | 11.097 | 104.40 | 90.79 | 91.88 | -515.636 eV | 0.93% | 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.