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 | P-1 (2) | 5.741 | 6.560 | 11.828 | 91.98 | 90.00 | 115.95 | - | - | Download CIF |
| MACE | C2/c (15) | 11.489 | 6.404 | 11.713 | 90.00 | 100.50 | 90.00 | -279.314 eV | 20.81% | Download CIF |
| MACE-OFF | C2/c (15) | 10.292 | 5.734 | 12.228 | 90.00 | 93.52 | 90.00 | -93407.439 kJ/mol | 18.79% | Download CIF |
| UMA Best | P-1 (2) | 5.819 | 6.650 | 11.861 | 91.66 | 90.00 | 115.95 | -280.755 eV | 0.53% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.418 | 6.565 | 11.705 | 99.21 | 90.00 | 119.26 | -279.314 eV | 3.13% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 11.739 | 5.780 | 11.785 | 90.00 | 93.75 | 90.00 | -46850.600 kJ/mol | 22.39% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.811 | 6.702 | 11.804 | 91.65 | 90.00 | 115.69 | -280.749 eV | 0.65% | 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.