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) | 12.253 | 10.165 | 17.076 | 90.00 | 124.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.178 | 9.987 | 17.090 | 90.00 | 125.51 | 90.00 | -1176.854 eV | 0.54% | Download CIF |
| MACE-OFF | P21/c (14) | 12.406 | 9.988 | 16.550 | 90.00 | 125.83 | 90.00 | -128449.211 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 12.293 | 10.178 | 16.821 | 90.00 | 124.53 | 90.00 | -1174.312 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.536 | 9.584 | 17.456 | 90.00 | 128.25 | 90.00 | -1176.937 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.661 | 9.898 | 16.817 | 90.00 | 128.14 | 90.00 | -128449.188 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.778 | 9.892 | 17.145 | 90.00 | 128.14 | 90.00 | -1174.127 eV | 1.61% | 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.