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) | 21.317 | 3.994 | 25.106 | 90.00 | 95.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 21.135 | 4.055 | 24.705 | 90.00 | 92.98 | 90.00 | -1413.072 eV | 0.86% | Download CIF |
| MACE-OFF | P21/c (14) | 21.513 | 3.761 | 24.297 | 90.00 | 93.99 | 90.00 | -161289.545 kJ/mol | 1.77% | Download CIF |
| UMA Best | P21/c (14) | 21.268 | 3.932 | 24.968 | 90.00 | 95.12 | 90.00 | -1406.835 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 21.354 | 3.984 | 24.883 | 90.00 | 90.02 | 90.00 | -1412.876 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 21.705 | 3.686 | 24.641 | 90.00 | 90.43 | 90.00 | -161288.884 kJ/mol | 2.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 21.481 | 3.875 | 25.169 | 90.00 | 90.45 | 90.00 | -1405.678 eV | 1.11% | 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.