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) | 7.871 | 9.487 | 14.610 | 79.36 | 81.11 | 74.55 | - | - | Download CIF |
| MACE | P-1 (2) | 8.772 | 8.901 | 14.604 | 81.96 | 84.79 | 71.84 | -681.732 eV | 3.78% | Download CIF |
| MACE-OFF | P-1 (2) | 7.878 | 9.040 | 14.304 | 77.95 | 79.93 | 74.69 | -74273.305 kJ/mol | 1.40% | Download CIF |
| UMA Best | P-1 (2) | 7.913 | 9.518 | 14.673 | 79.36 | 81.14 | 74.39 | -679.986 eV | 0.23% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.365 | 9.385 | 14.440 | 76.78 | 78.68 | 73.20 | -681.224 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.750 | 9.235 | 14.399 | 78.79 | 79.94 | 75.46 | -74273.184 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.039 | 9.620 | 14.604 | 78.70 | 79.96 | 74.47 | -679.958 eV | 0.77% | 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.