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) | 11.094 | 12.265 | 16.152 | 90.00 | 126.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.025 | 11.996 | 16.138 | 90.00 | 129.28 | 90.00 | -1203.872 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 10.691 | 11.757 | 14.660 | 90.00 | 125.39 | 90.00 | -123559.539 kJ/mol | 2.90% | Download CIF |
| UMA Best | P21/c (14) | 11.091 | 12.263 | 16.149 | 90.00 | 126.07 | 90.00 | -1197.949 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.083 | 12.068 | 16.216 | 90.00 | 130.55 | 90.00 | -1203.850 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.797 | 12.092 | 15.784 | 90.00 | 126.14 | 90.00 | -124978.680 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.055 | 12.212 | 16.082 | 90.00 | 126.35 | 90.00 | -1197.671 eV | 0.23% | 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.