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) | 8.595 | 9.799 | 10.014 | 71.93 | 85.03 | 68.53 | - | - | Download CIF |
| MACE | P-1 (2) | 8.761 | 9.723 | 9.810 | 71.10 | 84.25 | 68.19 | -489.895 eV | 0.97% | Download CIF |
| MACE-OFF | P-1 (2) | 8.532 | 9.713 | 9.943 | 71.89 | 84.85 | 68.47 | -60107.338 kJ/mol | 0.41% | Download CIF |
| UMA Best | P-1 (2) | 8.598 | 9.807 | 10.026 | 71.95 | 85.04 | 68.54 | -488.620 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.273 | 9.614 | 9.936 | 75.10 | 64.10 | 80.72 | -489.816 eV | 5.12% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.774 | 9.520 | 9.698 | 81.58 | 83.29 | 66.74 | -60106.797 kJ/mol | 2.57% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.803 | 9.517 | 10.163 | 80.22 | 81.45 | 67.48 | -487.983 eV | 2.33% | 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.