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) | 7.460 | 15.420 | 10.920 | 90.00 | 94.90 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 7.349 | 15.196 | 10.939 | 90.00 | 93.60 | 90.00 | -820.842 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 6.960 | 14.372 | 11.710 | 90.00 | 109.31 | 90.00 | -102319.226 kJ/mol | 4.79% | Download CIF |
| UMA | P21/c (14) | 7.272 | 15.669 | 11.223 | 90.00 | 91.12 | 90.00 | -819.985 eV | 1.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.317 | 15.213 | 10.971 | 90.00 | 94.02 | 90.00 | -820.830 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.148 | 15.479 | 10.951 | 90.00 | 93.18 | 90.00 | -103039.568 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.318 | 15.583 | 11.123 | 90.00 | 95.10 | 90.00 | -819.806 eV | 0.82% | 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.