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) | 14.588 | 7.861 | 14.694 | 90.00 | 102.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.470 | 7.712 | 14.537 | 90.00 | 102.89 | 90.00 | -1122.401 eV | 0.65% | Download CIF |
| MACE-OFF | P21/c (14) | 14.531 | 7.464 | 14.322 | 90.00 | 102.04 | 90.00 | -126883.339 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 14.591 | 7.672 | 14.625 | 90.00 | 102.69 | 90.00 | -1117.919 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.511 | 7.708 | 14.447 | 90.00 | 103.13 | 90.00 | -1122.460 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.597 | 7.465 | 14.321 | 90.00 | 101.82 | 90.00 | -126883.299 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.546 | 7.730 | 14.570 | 90.00 | 101.88 | 90.00 | -1117.750 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.