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 | P21/c (14) | 8.965 | 12.296 | 16.638 | 90.00 | 96.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.782 | 12.169 | 16.368 | 90.00 | 96.88 | 90.00 | -1260.262 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 8.771 | 12.016 | 16.327 | 90.00 | 96.14 | 90.00 | -126964.166 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 8.965 | 12.299 | 16.642 | 90.00 | 96.69 | 90.00 | -1254.806 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.687 | 12.275 | 16.417 | 90.00 | 96.49 | 90.00 | -1260.358 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.776 | 12.026 | 16.359 | 90.00 | 95.41 | 90.00 | -126964.091 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.933 | 12.226 | 16.553 | 90.00 | 95.93 | 90.00 | -1254.544 eV | 0.31% | 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.