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) | 11.789 | 12.308 | 12.336 | 84.59 | 69.11 | 74.44 | - | - | Download CIF |
| MACE | P-1 (2) | 12.084 | 12.211 | 12.293 | 82.28 | 72.74 | 68.47 | -1030.309 eV | 1.71% | Download CIF |
| MACE-OFF | P-1 (2) | 11.395 | 12.127 | 12.449 | 84.17 | 68.31 | 76.25 | -158606.679 kJ/mol | 1.23% | Download CIF |
| UMA Best | P-1 (2) | 11.793 | 12.314 | 12.348 | 84.58 | 69.10 | 74.44 | -1025.448 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 12.080 | 12.176 | 12.261 | 82.18 | 72.91 | 68.84 | -1030.322 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.383 | 11.995 | 12.261 | 85.35 | 71.70 | 78.26 | -158606.502 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.685 | 12.170 | 12.346 | 85.01 | 71.60 | 76.42 | -1025.253 eV | 0.80% | 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.