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 | P21/c (14) | 7.066 | 22.060 | 11.425 | 90.00 | 106.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.357 | 21.560 | 11.325 | 90.00 | 108.34 | 90.00 | -1193.430 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 7.047 | 22.092 | 11.354 | 90.00 | 108.22 | 90.00 | -161001.385 kJ/mol | 0.34% | Download CIF |
| UMA Best | P21/c (14) | 7.154 | 22.131 | 11.462 | 90.00 | 106.39 | 90.00 | -1188.105 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.134 | 22.144 | 11.262 | 90.00 | 106.77 | 90.00 | -1193.389 eV | 0.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.934 | 22.467 | 11.253 | 90.00 | 105.48 | 90.00 | -161001.632 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.073 | 22.645 | 11.455 | 90.00 | 105.68 | 90.00 | -1188.073 eV | 0.57% | 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.