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) | 8.360 | 11.384 | 17.360 | 94.47 | 99.57 | 107.43 | - | - | Download CIF |
| MACE | P-1 (2) | 8.301 | 11.297 | 17.181 | 94.07 | 99.55 | 108.17 | -1058.558 eV | 0.52% | Download CIF |
| MACE-OFF | P-1 (2) | 8.215 | 11.200 | 16.844 | 93.74 | 100.29 | 109.09 | -102631.774 kJ/mol | 1.34% | Download CIF |
| UMA Best | P-1 (2) | 8.350 | 11.358 | 17.349 | 94.49 | 99.57 | 107.43 | -1052.505 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.311 | 11.399 | 16.313 | 80.60 | 82.38 | 71.01 | -1058.454 eV | 7.37% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.205 | 11.535 | 16.236 | 81.35 | 82.86 | 70.23 | -102631.658 kJ/mol | 7.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.294 | 11.855 | 16.515 | 80.61 | 82.74 | 69.66 | -1052.133 eV | 7.97% | 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.