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) | 8.123 | 8.388 | 12.959 | 75.15 | 81.27 | 89.80 | - | - | Download CIF |
| MACE | P-1 (2) | 8.149 | 8.351 | 12.772 | 105.24 | 100.25 | 90.26 | -555.222 eV | 4.95% | Download CIF |
| MACE-OFF | P-1 (2) | 8.063 | 8.186 | 12.895 | 75.06 | 81.49 | 89.27 | -81431.169 kJ/mol | 0.68% | Download CIF |
| UMA Best | P-1 (2) | 8.128 | 8.388 | 12.964 | 75.19 | 81.33 | 89.80 | -551.957 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.167 | 8.310 | 12.817 | 81.61 | 73.65 | 89.28 | -555.113 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.084 | 8.090 | 13.085 | 105.77 | 98.77 | 90.12 | -81431.177 kJ/mol | 5.32% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.453 | 8.483 | 12.929 | 71.18 | 84.02 | 74.71 | -551.735 eV | 2.92% | 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.