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 | P1 (1) | 8.278 | 11.846 | 13.491 | 101.69 | 105.92 | 95.17 | - | - | Download CIF |
| MACE | P1 (1) | 8.106 | 12.100 | 12.992 | 101.98 | 106.26 | 95.77 | -796.240 eV | 1.43% | Download CIF |
| MACE-OFF | P1 (1) | 8.184 | 11.795 | 13.439 | 102.03 | 106.20 | 95.34 | -86268.250 kJ/mol | 0.40% | Download CIF |
| UMA Best | P1 (1) | 8.288 | 11.886 | 13.539 | 101.84 | 105.84 | 95.17 | -793.410 eV | 0.16% | Download CIF |
| GAFF+MACE | P1 (1) | 7.861 | 11.418 | 13.887 | 99.46 | 106.43 | 90.01 | -796.080 eV | 2.66% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 8.019 | 11.159 | 14.004 | 99.73 | 106.63 | 90.02 | -86268.147 kJ/mol | 2.85% | Download CIF |
| GAFF+UMA | C2 (5) | 27.144 | 8.081 | 11.368 | 90.00 | 99.56 | 90.00 | -793.316 eV | 48.05% | 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.