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) | 6.270 | 13.033 | 13.350 | 104.01 | 97.80 | 103.71 | - | - | Download CIF |
| MACE | P-1 (2) | 6.105 | 12.614 | 13.243 | 71.98 | 82.37 | 76.69 | -676.506 eV | 8.01% | Download CIF |
| MACE-OFF | P-1 (2) | 6.145 | 12.761 | 13.119 | 72.50 | 82.14 | 76.69 | -80090.586 kJ/mol | 7.84% | Download CIF |
| UMA Best | P-1 (2) | 6.247 | 13.012 | 13.321 | 104.05 | 97.68 | 103.76 | -672.536 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.087 | 12.089 | 13.551 | 74.06 | 82.44 | 78.13 | -676.546 eV | 8.51% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.146 | 12.414 | 13.320 | 73.32 | 81.81 | 77.44 | -80090.574 kJ/mol | 7.91% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.204 | 12.529 | 13.476 | 73.84 | 81.85 | 77.65 | -672.470 eV | 7.66% | 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.