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 (4) | 9.135 | 6.164 | 21.383 | 90.00 | 98.82 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.008 | 6.071 | 21.146 | 90.00 | 99.06 | 90.00 | -780.070 eV | 0.69% | Download CIF |
| MACE-OFF | P21 (4) | 8.886 | 5.923 | 21.145 | 90.00 | 99.48 | 90.00 | -89456.285 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21 (4) | 9.138 | 6.166 | 21.399 | 90.00 | 98.83 | 90.00 | -774.767 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 8.916 | 6.091 | 21.229 | 90.00 | 100.35 | 90.00 | -780.000 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.872 | 6.027 | 21.517 | 90.00 | 100.12 | 90.00 | -89456.125 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21 (4) | 9.119 | 6.207 | 21.862 | 90.00 | 100.10 | 90.00 | -774.619 eV | 0.64% | 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.