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) | 9.638 | 9.914 | 10.540 | 90.00 | 107.54 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.367 | 9.530 | 10.467 | 90.00 | 108.02 | 90.00 | -619.907 eV | 1.27% | Download CIF |
| MACE-OFF | P21 (4) | 9.474 | 9.771 | 10.343 | 90.00 | 107.22 | 90.00 | -71855.799 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21 (4) | 9.635 | 9.914 | 10.530 | 90.00 | 107.56 | 90.00 | -617.717 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 9.231 | 8.924 | 10.797 | 90.00 | 105.94 | 90.00 | -620.160 eV | 2.92% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.498 | 9.642 | 10.262 | 90.00 | 105.78 | 90.00 | -71855.780 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21 (4) | 9.693 | 9.686 | 10.573 | 90.00 | 106.51 | 90.00 | -617.631 eV | 0.62% | 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.