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) | 8.546 | 11.872 | 12.653 | 105.53 | 93.34 | 92.34 | - | - | Download CIF |
| MACE | P-1 (2) | 8.447 | 11.817 | 12.490 | 107.54 | 96.20 | 90.33 | -844.330 eV | 1.12% | Download CIF |
| MACE-OFF | P-1 (2) | 8.325 | 11.616 | 12.417 | 104.71 | 91.59 | 93.79 | -107536.036 kJ/mol | 1.47% | Download CIF |
| UMA Best | P-1 (2) | 8.598 | 11.927 | 12.705 | 105.85 | 93.66 | 91.93 | -842.271 eV | 0.35% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.829 | 11.228 | 12.744 | 106.80 | 97.56 | 93.21 | -844.015 eV | 2.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.586 | 11.255 | 12.399 | 104.89 | 94.20 | 94.22 | -107535.884 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.886 | 11.424 | 12.967 | 106.64 | 97.49 | 93.08 | -841.976 eV | 2.26% | 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.