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 (4) | 5.558 | 8.776 | 25.153 | 90.00 | 95.46 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.288 | 8.828 | 25.178 | 90.00 | 92.97 | 90.00 | -808.789 eV | 1.15% | Download CIF |
| MACE-OFF | P21 (4) | 5.279 | 8.670 | 24.432 | 90.00 | 95.86 | 90.00 | -89310.758 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21 (4) | 5.464 | 8.749 | 25.051 | 90.00 | 95.75 | 90.00 | -807.224 eV | 0.43% | Download CIF |
| GAFF+MACE | P21 (4) | 5.306 | 8.849 | 24.627 | 90.00 | 93.08 | 90.00 | -808.833 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.303 | 8.730 | 24.091 | 90.00 | 95.75 | 90.00 | -89310.707 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21 (4) | 5.497 | 8.787 | 24.521 | 90.00 | 96.11 | 90.00 | -807.189 eV | 0.68% | 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.