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) | 8.264 | 12.012 | 13.750 | 96.88 | 99.18 | 109.87 | - | - | Download CIF |
| MACE | P-1 (2) | 8.354 | 11.770 | 13.740 | 96.29 | 99.30 | 110.33 | -827.017 eV | 0.64% | Download CIF |
| MACE-OFF | P-1 (2) | 7.883 | 11.885 | 13.723 | 98.04 | 102.11 | 107.61 | -96474.520 kJ/mol | 1.57% | Download CIF |
| UMA Best | P-1 (2) | 8.172 | 11.927 | 13.753 | 97.19 | 99.53 | 109.94 | -825.424 eV | 0.37% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.312 | 11.786 | 13.546 | 97.68 | 100.28 | 109.44 | -827.027 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.876 | 11.908 | 13.687 | 98.42 | 102.56 | 107.18 | -96474.527 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.089 | 11.968 | 13.725 | 97.75 | 101.35 | 108.15 | -825.406 eV | 0.88% | 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.