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 | P212121 (19) | 7.443 | 15.793 | 20.640 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.210 | 15.499 | 20.005 | 90.00 | 90.00 | 90.00 | -1578.078 eV | 1.34% | Download CIF |
| MACE-OFF | P212121 (19) | 7.272 | 15.647 | 20.362 | 90.00 | 90.00 | 90.00 | -195206.760 kJ/mol | 0.76% | Download CIF |
| UMA Best | P212121 (19) | 7.444 | 15.797 | 20.645 | 90.00 | 90.00 | 90.00 | -1572.619 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.328 | 15.233 | 20.145 | 90.00 | 90.00 | 90.00 | -1578.028 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.272 | 15.426 | 20.480 | 90.00 | 90.00 | 90.00 | -195206.750 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.472 | 15.463 | 20.863 | 90.00 | 90.00 | 90.00 | -1572.467 eV | 0.59% | 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.