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) | 9.707 | 10.384 | 14.204 | 73.74 | 75.92 | 63.11 | - | - | Download CIF |
| MACE | P-1 (2) | 9.578 | 10.258 | 13.986 | 74.12 | 75.93 | 62.82 | -785.138 eV | 0.74% | Download CIF |
| MACE-OFF | P-1 (2) | 9.221 | 10.238 | 14.034 | 74.80 | 77.39 | 64.15 | -84269.452 kJ/mol | 1.60% | Download CIF |
| UMA Best | P-1 (2) | 9.563 | 10.333 | 14.141 | 74.17 | 76.64 | 63.30 | -783.301 eV | 0.53% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.325 | 9.912 | 14.023 | 75.76 | 75.04 | 68.79 | -785.267 eV | 2.42% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.842 | 10.110 | 14.108 | 76.55 | 78.63 | 67.63 | -84269.450 kJ/mol | 2.97% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.057 | 10.165 | 14.248 | 75.96 | 77.87 | 67.59 | -783.242 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.