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) | 13.687 | 7.343 | 14.340 | 90.00 | 98.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.335 | 7.136 | 14.142 | 90.00 | 99.95 | 90.00 | -951.339 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 13.619 | 6.945 | 14.251 | 90.00 | 97.79 | 90.00 | -116069.974 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 13.667 | 7.314 | 14.309 | 90.00 | 98.78 | 90.00 | -947.765 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.975 | 7.140 | 14.360 | 90.00 | 107.77 | 90.00 | -951.467 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.106 | 7.024 | 14.410 | 90.00 | 104.56 | 90.00 | -116069.440 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.129 | 7.352 | 14.483 | 90.00 | 104.77 | 90.00 | -947.261 eV | 1.29% | 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.