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) | 9.492 | 9.501 | 11.549 | 100.58 | 102.34 | 118.29 | - | - | Download CIF |
| MACE | P-1 (2) | 9.138 | 9.327 | 11.276 | 100.38 | 102.83 | 116.70 | -599.320 eV | 1.53% | Download CIF |
| MACE-OFF | P-1 (2) | 8.994 | 9.206 | 11.326 | 101.32 | 102.11 | 116.99 | -54441.784 kJ/mol | 1.92% | Download CIF |
| UMA Best | P-1 (2) | 9.440 | 9.454 | 11.507 | 100.65 | 102.42 | 118.15 | -597.555 eV | 0.26% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.897 | 9.528 | 11.358 | 103.06 | 101.12 | 115.88 | -599.235 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.859 | 9.370 | 11.414 | 103.94 | 100.09 | 116.52 | -54441.765 kJ/mol | 2.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.162 | 9.553 | 11.591 | 103.46 | 100.24 | 117.10 | -597.467 eV | 1.30% | 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.