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) | 7.420 | 8.159 | 11.055 | 99.13 | 100.38 | 93.59 | - | - | Download CIF |
| MACE | P-1 (2) | 7.477 | 8.105 | 10.672 | 97.83 | 99.39 | 95.38 | -465.632 eV | 1.19% | Download CIF |
| MACE-OFF | P-1 (2) | 7.191 | 7.945 | 11.046 | 99.15 | 99.43 | 93.30 | -54010.529 kJ/mol | 1.08% | Download CIF |
| UMA Best | P-1 (2) | 7.427 | 8.166 | 11.066 | 99.11 | 100.36 | 93.57 | -463.586 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.593 | 8.109 | 10.618 | 97.14 | 98.90 | 97.76 | -465.622 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.195 | 8.046 | 10.798 | 96.31 | 99.15 | 95.76 | -54010.471 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.528 | 8.227 | 10.867 | 96.21 | 100.30 | 96.23 | -463.482 eV | 1.19% | 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.