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) | 8.010 | 12.515 | 13.521 | 90.00 | 117.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.050 | 12.403 | 13.234 | 90.00 | 118.70 | 90.00 | -807.413 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 7.500 | 12.858 | 12.729 | 90.00 | 114.73 | 90.00 | -96725.357 kJ/mol | 2.73% | Download CIF |
| UMA Best | P21/c (14) | 7.957 | 12.454 | 13.386 | 90.00 | 117.54 | 90.00 | -806.200 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.098 | 12.395 | 13.336 | 90.00 | 120.13 | 90.00 | -807.432 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.584 | 12.701 | 13.023 | 90.00 | 116.54 | 90.00 | -96725.295 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.772 | 12.701 | 13.329 | 90.00 | 117.53 | 90.00 | -806.143 eV | 1.00% | 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.