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/c (14) | 6.670 | 11.506 | 12.975 | 90.00 | 114.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.462 | 12.306 | 12.521 | 90.00 | 111.18 | 90.00 | -640.677 eV | 2.58% | Download CIF |
| MACE-OFF | P21/c (14) | 6.478 | 11.278 | 12.713 | 90.00 | 113.57 | 90.00 | -66015.455 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 6.685 | 11.540 | 13.003 | 90.00 | 114.54 | 90.00 | -638.875 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.434 | 12.275 | 12.374 | 90.00 | 110.42 | 90.00 | -640.587 eV | 2.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.577 | 11.508 | 12.291 | 90.00 | 112.00 | 90.00 | -66015.347 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.729 | 11.782 | 12.568 | 90.00 | 112.57 | 90.00 | -638.744 eV | 1.25% | 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.