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) | 8.966 | 10.144 | 16.710 | 77.72 | 87.13 | 80.42 | - | - | Download CIF |
| MACE | P-1 (2) | 8.243 | 9.762 | 16.753 | 79.20 | 86.23 | 84.96 | -924.180 eV | 2.66% | Download CIF |
| MACE-OFF | P-1 (2) | 8.483 | 9.952 | 16.572 | 76.13 | 86.76 | 83.94 | -117154.842 kJ/mol | 1.86% | Download CIF |
| UMA Best | P-1 (2) | 8.840 | 10.121 | 16.705 | 77.91 | 87.18 | 81.04 | -920.667 eV | 0.36% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.233 | 9.753 | 16.795 | 79.60 | 87.32 | 85.67 | -924.203 eV | 2.77% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.443 | 9.971 | 16.557 | 76.07 | 87.59 | 84.27 | -117154.835 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.772 | 10.157 | 16.596 | 77.21 | 88.79 | 82.73 | -920.650 eV | 0.91% | 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.