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) | 6.331 | 8.711 | 12.012 | 78.05 | 83.52 | 80.97 | - | - | Download CIF |
| MACE | P-1 (2) | 6.418 | 8.873 | 11.881 | 83.25 | 88.26 | 78.93 | -455.476 eV | 1.83% | Download CIF |
| MACE-OFF | P-1 (2) | 6.129 | 8.968 | 11.718 | 77.18 | 82.13 | 81.19 | -52789.487 kJ/mol | 1.66% | Download CIF |
| UMA Best | P-1 (2) | 6.341 | 8.728 | 12.018 | 78.19 | 83.58 | 80.92 | -454.521 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.324 | 9.606 | 11.489 | 79.85 | 85.99 | 73.78 | -455.376 eV | 3.52% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.218 | 9.034 | 11.780 | 76.14 | 83.59 | 76.31 | -52789.414 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.424 | 8.856 | 12.107 | 79.20 | 84.79 | 77.26 | -454.464 eV | 1.22% | 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.