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) | 5.793 | 15.398 | 25.781 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.500 | 15.004 | 25.422 | 90.00 | 90.00 | 90.00 | -1534.325 eV | 1.50% | Download CIF |
| MACE-OFF | P212121 (19) | 5.594 | 15.324 | 25.200 | 90.00 | 90.00 | 90.00 | -160791.461 kJ/mol | 1.03% | Download CIF |
| UMA Best | P212121 (19) | 5.794 | 15.401 | 25.779 | 90.00 | 90.00 | 90.00 | -1526.924 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.528 | 15.134 | 24.957 | 90.00 | 90.00 | 90.00 | -1534.284 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.679 | 15.595 | 24.450 | 90.00 | 90.00 | 90.00 | -160791.445 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.863 | 15.894 | 24.538 | 90.00 | 90.00 | 90.00 | -1526.815 eV | 1.54% | 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.