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) | 10.374 | 11.638 | 14.173 | 111.05 | 105.50 | 98.42 | - | - | Download CIF |
| MACE | P-1 (2) | 10.382 | 11.167 | 13.599 | 108.05 | 107.25 | 97.18 | -987.622 eV | 1.92% | Download CIF |
| MACE-OFF | P-1 (2) | 10.077 | 11.248 | 13.894 | 109.95 | 106.43 | 97.49 | -110925.229 kJ/mol | 1.64% | Download CIF |
| UMA | P-1 (2) | 10.356 | 11.602 | 14.103 | 110.79 | 105.56 | 98.42 | -983.313 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.190 | 11.338 | 14.090 | 110.54 | 104.68 | 98.28 | -987.326 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.042 | 11.286 | 14.001 | 109.91 | 105.92 | 97.91 | -110925.171 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 10.340 | 11.592 | 14.133 | 111.01 | 105.48 | 98.51 | -983.314 eV | 0.18% | 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.