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) | 10.073 | 11.140 | 17.935 | 90.00 | 116.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.742 | 10.999 | 17.313 | 90.00 | 117.61 | 90.00 | -1195.655 eV | 1.43% | Download CIF |
| MACE-OFF | P21/c (14) | 9.658 | 10.905 | 17.623 | 90.00 | 116.42 | 90.00 | -133214.426 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 9.916 | 11.124 | 17.995 | 90.00 | 116.67 | 90.00 | -1192.098 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.513 | 10.785 | 18.421 | 90.00 | 120.82 | 90.00 | -1195.728 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.496 | 11.023 | 17.749 | 90.00 | 116.04 | 90.00 | -133214.385 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.649 | 11.169 | 18.077 | 90.00 | 115.66 | 90.00 | -1191.993 eV | 0.97% | 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.