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 (4) | 12.848 | 12.343 | 15.373 | 90.00 | 97.88 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.826 | 12.021 | 14.988 | 90.00 | 99.58 | 90.00 | -1500.198 eV | 1.04% | Download CIF |
| MACE-OFF | P21 (4) | 12.508 | 12.161 | 14.888 | 90.00 | 98.39 | 90.00 | -172355.290 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21 (4) | 12.859 | 12.311 | 15.329 | 90.00 | 98.06 | 90.00 | -1493.107 eV | 0.12% | Download CIF |
| GAFF+MACE | P21 (4) | 12.974 | 11.898 | 14.382 | 90.00 | 98.47 | 90.00 | -1500.176 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.658 | 11.995 | 14.460 | 90.00 | 97.47 | 90.00 | -172355.210 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21 (4) | 12.896 | 12.039 | 14.575 | 90.00 | 97.39 | 90.00 | -1492.850 eV | 1.38% | 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.