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 | P-1 (2) | 5.377 | 10.101 | 14.674 | 101.96 | 92.07 | 92.45 | - | - | Download CIF |
| MACE | P-1 (2) | 5.287 | 10.270 | 14.548 | 100.95 | 91.21 | 93.53 | -534.449 eV | 0.97% | Download CIF |
| MACE-OFF | P-1 (2) | 5.312 | 9.990 | 14.513 | 101.78 | 91.94 | 93.35 | -62983.130 kJ/mol | 0.68% | Download CIF |
| UMA Best | P-1 (2) | 5.381 | 10.109 | 14.684 | 101.95 | 92.10 | 92.46 | -532.709 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.184 | 10.355 | 14.638 | 81.76 | 89.49 | 86.25 | -534.418 eV | 3.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.111 | 10.210 | 14.813 | 97.93 | 90.76 | 94.75 | -62983.054 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.244 | 10.264 | 14.796 | 97.48 | 90.71 | 93.51 | -532.672 eV | 1.46% | 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.