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) | 23.117 | 7.215 | 11.901 | 90.00 | 102.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 22.299 | 7.160 | 12.414 | 90.00 | 102.37 | 90.00 | -1306.172 eV | 1.44% | Download CIF |
| MACE-OFF | P21/c (14) | 22.961 | 7.093 | 11.624 | 90.00 | 103.27 | 90.00 | -127668.569 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 23.146 | 7.226 | 11.920 | 90.00 | 102.34 | 90.00 | -1298.651 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 21.607 | 7.185 | 12.430 | 90.00 | 97.95 | 90.00 | -1306.259 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 21.788 | 7.058 | 12.026 | 90.00 | 96.90 | 90.00 | -127668.430 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 21.989 | 7.298 | 12.278 | 90.00 | 97.00 | 90.00 | -1298.454 eV | 2.02% | 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.