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) | 7.894 | 8.236 | 28.038 | 90.00 | 92.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.920 | 8.190 | 27.306 | 90.00 | 96.34 | 90.00 | -1247.872 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 7.627 | 7.969 | 27.811 | 90.00 | 93.78 | 90.00 | -129100.419 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 7.725 | 8.240 | 28.095 | 90.00 | 92.84 | 90.00 | -1242.401 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.994 | 8.156 | 27.124 | 90.00 | 96.22 | 90.00 | -1247.874 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.740 | 7.949 | 27.349 | 90.00 | 92.88 | 90.00 | -129100.406 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.904 | 8.128 | 27.733 | 90.00 | 91.72 | 90.00 | -1242.319 eV | 0.52% | 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.