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) | 9.931 | 10.680 | 11.040 | 82.40 | 63.81 | 84.64 | - | - | Download CIF |
| MACE | P-1 (2) | 9.926 | 10.321 | 11.030 | 92.11 | 116.73 | 96.13 | -638.813 eV | 7.45% | Download CIF |
| MACE-OFF | P-1 (2) | 9.873 | 10.269 | 10.861 | 91.67 | 116.33 | 96.70 | -74585.931 kJ/mol | 7.85% | Download CIF |
| UMA Best | P-1 (2) | 9.895 | 10.613 | 11.025 | 82.35 | 63.64 | 84.49 | -636.187 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.075 | 10.404 | 10.467 | 90.94 | 105.60 | 92.15 | -638.924 eV | 8.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.826 | 10.530 | 10.595 | 87.87 | 89.81 | 72.85 | -74585.934 kJ/mol | 6.77% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.918 | 10.710 | 10.832 | 93.29 | 90.01 | 106.75 | -636.060 eV | 7.54% | 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.