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) | 6.378 | 12.530 | 14.648 | 94.53 | 98.52 | 95.45 | - | - | Download CIF |
| MACE | P-1 (2) | 6.312 | 12.275 | 14.667 | 95.27 | 98.54 | 94.92 | -770.530 eV | 0.65% | Download CIF |
| MACE-OFF | P-1 (2) | 6.316 | 12.419 | 14.482 | 94.43 | 98.57 | 95.67 | -80381.780 kJ/mol | 0.53% | Download CIF |
| UMA Best | P-1 (2) | 6.382 | 12.537 | 14.662 | 94.51 | 98.53 | 95.45 | -768.245 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.254 | 12.228 | 14.829 | 94.18 | 98.70 | 95.92 | -770.468 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.263 | 12.298 | 14.658 | 93.69 | 98.46 | 96.72 | -80381.733 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.351 | 12.428 | 14.819 | 93.84 | 98.69 | 95.92 | -768.202 eV | 0.53% | 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.