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) | 7.942 | 12.737 | 27.328 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.572 | 12.151 | 27.163 | 90.00 | 90.00 | 90.00 | -1685.543 eV | 1.64% | Download CIF |
| MACE-OFF | P212121 (19) | 7.720 | 12.533 | 27.046 | 90.00 | 90.00 | 90.00 | -231572.461 kJ/mol | 0.91% | Download CIF |
| UMA Best | P212121 (19) | 7.889 | 12.622 | 27.324 | 90.00 | 90.00 | 90.00 | -1680.108 eV | 0.26% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.576 | 12.032 | 27.438 | 90.00 | 90.00 | 90.00 | -1685.539 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.691 | 12.451 | 27.184 | 90.00 | 90.00 | 90.00 | -231572.435 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.896 | 12.450 | 27.575 | 90.00 | 90.00 | 90.00 | -1680.130 eV | 0.62% | 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.