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) | 14.667 | 7.667 | 15.359 | 90.00 | 114.44 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 14.329 | 7.745 | 15.662 | 90.00 | 116.87 | 90.00 | -1091.033 eV | 1.11% | Download CIF |
| MACE-OFF | P21 (4) | 14.589 | 7.560 | 14.973 | 90.00 | 114.22 | 90.00 | -100440.777 kJ/mol | 0.76% | Download CIF |
| UMA | P21 (4) | 14.772 | 7.673 | 15.231 | 90.00 | 114.57 | 90.00 | -1085.004 eV | 0.28% | Download CIF |
| GAFF+MACE | P21 (4) | 14.699 | 7.580 | 15.223 | 90.00 | 116.90 | 90.00 | -1090.921 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 14.846 | 7.470 | 14.925 | 90.00 | 116.71 | 90.00 | -100441.180 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA Best | P21 (4) | 14.836 | 7.662 | 15.342 | 90.00 | 115.03 | 90.00 | -1085.363 eV | 0.28% | 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.