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) | 6.711 | 7.936 | 13.241 | 90.00 | 98.27 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.445 | 7.693 | 13.219 | 90.00 | 97.59 | 90.00 | -456.355 eV | 1.26% | Download CIF |
| MACE-OFF | P21 (4) | 6.622 | 7.685 | 13.355 | 90.00 | 98.45 | 90.00 | -52790.224 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21 (4) | 6.664 | 7.823 | 13.203 | 90.00 | 98.22 | 90.00 | -454.963 eV | 0.41% | Download CIF |
| GAFF+MACE | P21 (4) | 6.406 | 7.630 | 13.317 | 90.00 | 97.24 | 90.00 | -456.362 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.576 | 7.720 | 13.132 | 90.00 | 98.35 | 90.00 | -52790.209 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21 (4) | 6.651 | 7.781 | 13.198 | 90.00 | 97.92 | 90.00 | -454.963 eV | 0.56% | 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.