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) | 6.363 | 13.536 | 25.703 | 90.00 | 91.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.354 | 13.210 | 25.120 | 90.00 | 91.45 | 90.00 | -1462.950 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 6.207 | 13.370 | 24.651 | 90.00 | 93.02 | 90.00 | -146151.639 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 6.310 | 13.519 | 25.533 | 90.00 | 92.52 | 90.00 | -1456.234 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.462 | 12.940 | 25.015 | 90.00 | 90.60 | 90.00 | -1462.891 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.380 | 12.871 | 24.763 | 90.00 | 95.15 | 90.00 | -146151.583 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.459 | 12.850 | 25.753 | 90.00 | 94.86 | 90.00 | -1456.087 eV | 1.42% | 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.