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) | 10.353 | 10.970 | 12.398 | 82.56 | 71.49 | 68.94 | - | - | Download CIF |
| MACE | P-1 (2) | 10.122 | 11.215 | 12.150 | 78.23 | 71.97 | 65.29 | -809.326 eV | 1.86% | Download CIF |
| MACE-OFF | P-1 (2) | 9.996 | 10.987 | 12.055 | 81.48 | 72.27 | 68.61 | -101458.828 kJ/mol | 1.27% | Download CIF |
| UMA Best | P-1 (2) | 10.323 | 10.978 | 12.367 | 82.53 | 71.53 | 69.10 | -807.343 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.828 | 11.214 | 11.788 | 79.73 | 71.24 | 62.16 | -809.703 eV | 2.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.698 | 10.787 | 12.170 | 76.99 | 65.95 | 64.28 | -101458.760 kJ/mol | 2.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.100 | 11.227 | 12.286 | 64.16 | 74.71 | 63.36 | -806.838 eV | 4.26% | 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.