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) | 6.892 | 8.077 | 11.970 | 106.94 | 102.11 | 93.37 | - | - | Download CIF |
| MACE | P-1 (2) | 6.758 | 7.379 | 12.336 | 104.18 | 104.95 | 92.30 | -373.652 eV | 2.89% | Download CIF |
| MACE-OFF | P-1 (2) | 6.782 | 7.650 | 11.512 | 104.86 | 102.70 | 94.74 | -46712.686 kJ/mol | 2.16% | Download CIF |
| UMA Best | P-1 (2) | 6.900 | 8.080 | 11.975 | 106.87 | 102.11 | 93.38 | -372.201 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.750 | 7.378 | 12.417 | 73.91 | 75.17 | 88.59 | -373.662 eV | 8.40% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.818 | 7.476 | 11.678 | 104.27 | 102.92 | 95.12 | -46712.679 kJ/mol | 2.31% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.033 | 7.670 | 11.998 | 104.20 | 102.35 | 94.19 | -372.199 eV | 1.57% | 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.