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) | 6.450 | 7.464 | 31.588 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.206 | 7.309 | 31.128 | 90.00 | 90.00 | 90.00 | -1054.398 eV | 1.22% | Download CIF |
| MACE-OFF | P212121 (19) | 6.324 | 7.349 | 31.235 | 90.00 | 90.00 | 90.00 | -98439.514 kJ/mol | 0.77% | Download CIF |
| UMA Best | P212121 (19) | 6.386 | 7.423 | 31.658 | 90.00 | 90.00 | 90.00 | -1049.514 eV | 0.29% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.272 | 7.339 | 30.872 | 90.00 | 90.00 | 90.00 | -1054.358 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.348 | 7.297 | 30.589 | 90.00 | 90.00 | 90.00 | -98439.584 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.445 | 7.388 | 30.990 | 90.00 | 90.00 | 90.00 | -1049.450 eV | 0.50% | 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.