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) | 9.527 | 10.503 | 11.259 | 63.14 | 68.44 | 65.83 | - | - | Download CIF |
| MACE | P-1 (2) | 9.210 | 10.609 | 11.135 | 95.98 | 113.24 | 112.97 | -591.630 eV | 12.46% | Download CIF |
| MACE-OFF | P-1 (2) | 9.394 | 10.292 | 11.042 | 63.88 | 68.33 | 65.60 | -71708.433 kJ/mol | 0.99% | Download CIF |
| UMA Best | P-1 (2) | 9.534 | 10.509 | 11.272 | 63.17 | 68.43 | 65.84 | -589.293 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.521 | 10.287 | 10.528 | 73.30 | 75.48 | 76.48 | -591.585 eV | 5.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.196 | 10.247 | 10.965 | 65.92 | 69.73 | 67.70 | -71708.416 kJ/mol | 1.97% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.366 | 10.483 | 11.198 | 65.20 | 69.54 | 67.55 | -589.279 eV | 0.85% | 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.