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 | P21/c (14) | 6.239 | 13.823 | 6.402 | 90.00 | 96.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.284 | 13.413 | 6.075 | 90.00 | 98.13 | 90.00 | -367.916 eV | 1.58% | Download CIF |
| MACE-OFF | P21/c (14) | 6.144 | 13.861 | 6.180 | 90.00 | 96.52 | 90.00 | -51625.198 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 6.212 | 13.789 | 6.415 | 90.00 | 96.95 | 90.00 | -368.240 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.330 | 13.394 | 6.144 | 90.00 | 101.52 | 90.00 | -367.827 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.172 | 13.693 | 6.977 | 90.00 | 113.90 | 90.00 | -51624.993 kJ/mol | 3.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.163 | 13.745 | 7.169 | 90.00 | 114.32 | 90.00 | -368.149 eV | 3.91% | 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.