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) | 7.831 | 8.097 | 11.193 | 87.02 | 71.56 | 85.26 | - | - | Download CIF |
| MACE | P-1 (2) | 7.899 | 8.225 | 10.763 | 85.55 | 70.25 | 81.65 | -462.531 eV | 1.64% | Download CIF |
| MACE-OFF | P-1 (2) | 7.679 | 7.840 | 10.871 | 88.81 | 71.89 | 85.47 | -49041.146 kJ/mol | 1.55% | Download CIF |
| UMA Best | P-1 (2) | 7.837 | 8.104 | 11.207 | 87.00 | 71.55 | 85.27 | -460.542 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.899 | 8.203 | 10.611 | 86.46 | 72.75 | 80.49 | -462.428 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.616 | 7.924 | 10.705 | 88.63 | 75.09 | 83.29 | -49041.116 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.848 | 8.122 | 11.001 | 86.84 | 74.57 | 83.17 | -460.503 eV | 0.86% | 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.