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 | Pc (7) | 5.815 | 7.745 | 16.033 | 90.00 | 105.62 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 5.623 | 7.402 | 15.787 | 90.00 | 102.80 | 90.00 | -456.161 eV | 1.80% | Download CIF |
| MACE-OFF | Pc (7) | 5.717 | 7.463 | 15.728 | 90.00 | 104.25 | 90.00 | -48965.924 kJ/mol | 1.33% | Download CIF |
| UMA Best | Pc (7) | 5.781 | 7.712 | 15.938 | 90.00 | 105.21 | 90.00 | -453.725 eV | 0.30% | Download CIF |
| GAFF+MACE | Pc (7) | 5.499 | 7.595 | 15.576 | 90.00 | 102.52 | 90.00 | -456.102 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 5.612 | 7.486 | 15.939 | 90.00 | 105.20 | 90.00 | -48965.889 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | Pc (7) | 5.660 | 7.701 | 15.957 | 90.00 | 104.92 | 90.00 | -453.688 eV | 0.68% | 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.