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) | 8.110 | 9.450 | 9.850 | 86.42 | 85.38 | 82.25 | - | - | Download CIF |
| MACE | P-1 (2) | 8.263 | 8.498 | 10.720 | 80.91 | 78.73 | 81.34 | -491.869 eV | 4.68% | Download CIF |
| MACE-OFF | P-1 (2) | 7.307 | 7.460 | 9.518 | 77.95 | 87.66 | 82.95 | -46407.539 kJ/mol | 6.78% | Download CIF |
| UMA Best | P-1 (2) | 8.410 | 9.491 | 10.327 | 86.30 | 82.37 | 82.35 | -489.540 eV | 1.80% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.420 | 8.940 | 9.880 | 85.77 | 81.15 | 89.93 | -491.595 eV | 2.75% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.226 | 8.842 | 9.691 | 85.45 | 84.14 | 83.87 | -47077.232 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.341 | 9.061 | 9.973 | 87.11 | 83.77 | 85.29 | -489.798 eV | 1.86% | 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.