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 | C2/c (15) | 33.312 | 9.414 | 14.458 | 90.00 | 102.39 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 32.442 | 9.361 | 14.078 | 90.00 | 103.00 | 90.00 | -2950.671 eV | 1.02% | Download CIF |
| MACE-OFF | C2/c (15) | 33.228 | 9.197 | 14.175 | 90.00 | 103.11 | 90.00 | -304926.549 kJ/mol | 0.82% | Download CIF |
| UMA Best | C2/c (15) | 33.265 | 9.350 | 14.312 | 90.00 | 102.57 | 90.00 | -2934.953 eV | 0.32% | Download CIF |
| GAFF+MACE | C2/c (15) | 32.829 | 9.162 | 13.860 | 90.00 | 105.20 | 90.00 | -2950.895 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 33.254 | 9.245 | 14.002 | 90.00 | 106.50 | 90.00 | -304926.785 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | C2/c (15) | 33.501 | 9.443 | 14.292 | 90.00 | 105.76 | 90.00 | -2934.309 eV | 0.65% | 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.