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) | 15.709 | 8.432 | 12.274 | 90.00 | 96.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.125 | 8.283 | 11.879 | 90.00 | 99.23 | 90.00 | -1097.914 eV | 1.54% | Download CIF |
| MACE-OFF | P21/c (14) | 15.102 | 8.256 | 11.891 | 90.00 | 96.35 | 90.00 | -106191.540 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 15.681 | 8.424 | 12.243 | 90.00 | 96.34 | 90.00 | -1091.218 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.453 | 8.499 | 11.872 | 90.00 | 97.62 | 90.00 | -1097.673 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.132 | 8.598 | 11.631 | 90.00 | 96.54 | 90.00 | -106191.425 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.413 | 8.718 | 11.864 | 90.00 | 96.77 | 90.00 | -1091.158 eV | 1.48% | 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.