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) | 5.076 | 13.123 | 15.190 | 71.90 | 81.91 | 80.04 | - | - | Download CIF |
| MACE | P-1 (2) | 5.054 | 13.001 | 15.096 | 72.04 | 82.05 | 79.22 | -621.860 eV | 0.43% | Download CIF |
| MACE-OFF | P-1 (2) | 4.988 | 12.886 | 15.036 | 70.67 | 80.89 | 80.38 | -66450.148 kJ/mol | 1.00% | Download CIF |
| UMA Best | P-1 (2) | 5.079 | 13.134 | 15.201 | 71.87 | 81.88 | 80.07 | -619.462 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.027 | 13.099 | 14.669 | 73.71 | 82.02 | 82.11 | -621.872 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.900 | 13.057 | 14.529 | 72.88 | 84.06 | 81.09 | -66450.154 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.897 | 13.481 | 14.736 | 74.75 | 83.76 | 82.14 | -619.403 eV | 2.17% | 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.