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) | 8.312 | 11.410 | 13.563 | 78.07 | 77.33 | 89.87 | - | - | Download CIF |
| MACE | P1 (1) | 8.494 | 11.615 | 13.548 | 101.94 | 102.06 | 90.69 | -765.358 eV | 5.26% | Download CIF |
| MACE-OFF | P1 (1) | 8.038 | 10.093 | 14.900 | 99.69 | 104.35 | 90.04 | -153924.882 kJ/mol | 8.64% | Download CIF |
| UMA Best | P1 (1) | 8.363 | 11.612 | 13.766 | 77.96 | 77.70 | 89.95 | -764.052 eV | 0.70% | Download CIF |
| GAFF+MACE | P1 (1) | 8.440 | 11.588 | 13.960 | 101.91 | 107.43 | 90.01 | -764.957 eV | 6.01% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 8.016 | 10.203 | 14.849 | 80.26 | 74.39 | 89.98 | -153924.802 kJ/mol | 4.42% | Download CIF |
| GAFF+UMA | P1 (1) | 8.140 | 12.052 | 14.069 | 77.71 | 73.31 | 90.00 | -763.830 eV | 2.32% | 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.