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) | 7.074 | 8.109 | 13.330 | 95.47 | 104.30 | 92.86 | - | - | Download CIF |
| MACE | P-1 (2) | 7.307 | 7.936 | 13.365 | 96.46 | 103.46 | 93.61 | -507.216 eV | 1.19% | Download CIF |
| MACE-OFF | P-1 (2) | 6.909 | 8.098 | 12.932 | 97.07 | 104.15 | 95.07 | -52972.634 kJ/mol | 1.28% | Download CIF |
| UMA Best | P-1 (2) | 7.079 | 8.119 | 13.349 | 95.51 | 104.31 | 92.85 | -505.134 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.270 | 7.755 | 13.742 | 96.43 | 96.30 | 103.28 | -507.273 eV | 3.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.842 | 7.903 | 13.595 | 98.28 | 98.13 | 103.37 | -52972.575 kJ/mol | 3.11% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.193 | 8.002 | 14.087 | 96.90 | 98.19 | 103.63 | -505.068 eV | 3.14% | 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.