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) | 15.063 | 16.800 | 7.133 | 90.00 | 90.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.677 | 16.880 | 6.721 | 90.00 | 90.27 | 90.00 | -1200.359 eV | 1.50% | Download CIF |
| MACE-OFF | P21/c (14) | 14.536 | 16.610 | 6.749 | 90.00 | 90.69 | 90.00 | -137228.318 kJ/mol | 1.68% | Download CIF |
| UMA Best | P21/c (14) | 14.961 | 16.770 | 7.014 | 90.00 | 90.97 | 90.00 | -1191.644 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.747 | 16.991 | 6.711 | 90.00 | 91.01 | 90.00 | -1200.315 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.663 | 16.703 | 6.697 | 90.00 | 90.34 | 90.00 | -137228.292 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.028 | 16.904 | 6.908 | 90.00 | 90.16 | 90.00 | -1191.601 eV | 0.71% | 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.