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) | 9.146 | 6.635 | 12.363 | 90.00 | 103.83 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.158 | 6.536 | 12.207 | 90.00 | 106.00 | 90.00 | -485.274 eV | 0.68% | Download CIF |
| MACE-OFF | P21 (4) | 8.970 | 6.584 | 12.231 | 90.00 | 103.30 | 90.00 | -60121.885 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21 (4) | 9.152 | 6.642 | 12.374 | 90.00 | 103.82 | 90.00 | -484.549 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 9.311 | 6.455 | 12.247 | 90.00 | 106.67 | 90.00 | -485.278 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.987 | 6.523 | 12.126 | 90.00 | 102.87 | 90.00 | -60121.897 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21 (4) | 9.117 | 6.686 | 12.357 | 90.00 | 103.42 | 90.00 | -484.481 eV | 0.23% | 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.