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) | 7.530 | 9.662 | 12.484 | 90.00 | 93.46 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.381 | 9.382 | 11.918 | 90.00 | 94.31 | 90.00 | -608.404 eV | 1.65% | Download CIF |
| MACE-OFF | P21 (4) | 7.442 | 9.489 | 12.339 | 90.00 | 93.58 | 90.00 | -74731.905 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21 (4) | 7.533 | 9.666 | 12.486 | 90.00 | 93.48 | 90.00 | -604.626 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 7.389 | 9.381 | 11.900 | 90.00 | 95.30 | 90.00 | -608.357 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.457 | 9.465 | 12.368 | 90.00 | 93.39 | 90.00 | -74731.905 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P21 (4) | 7.519 | 9.618 | 12.498 | 90.00 | 93.56 | 90.00 | -604.628 eV | 0.13% | 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.