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) | 14.199 | 15.373 | 15.704 | 115.92 | 90.98 | 107.24 | - | - | Download CIF |
| MACE | P-1 (2) | 14.461 | 14.997 | 15.339 | 113.78 | 90.89 | 110.39 | -1925.091 eV | 1.60% | Download CIF |
| MACE-OFF | P-1 (2) | 14.031 | 15.114 | 15.445 | 116.27 | 90.39 | 108.08 | -194540.478 kJ/mol | 0.92% | Download CIF |
| UMA Best | P-1 (2) | 14.202 | 15.376 | 15.708 | 115.92 | 90.98 | 107.25 | -1917.414 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 14.513 | 15.066 | 15.204 | 66.52 | 89.00 | 68.76 | -1925.096 eV | 9.55% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 14.097 | 15.053 | 15.363 | 64.39 | 88.58 | 70.98 | -194540.469 kJ/mol | 9.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 14.328 | 15.339 | 15.595 | 64.50 | 89.11 | 71.20 | -1917.249 eV | 8.58% | 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.