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) | 11.719 | 5.606 | 27.071 | 90.00 | 97.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.472 | 5.305 | 27.508 | 90.00 | 98.78 | 90.00 | -1223.547 eV | 1.65% | Download CIF |
| MACE-OFF | P21/c (14) | 11.483 | 5.416 | 26.026 | 90.00 | 99.00 | 90.00 | -123671.561 kJ/mol | 1.70% | Download CIF |
| UMA Best | P21/c (14) | 11.689 | 5.584 | 26.988 | 90.00 | 97.31 | 90.00 | -1218.758 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.487 | 5.373 | 27.304 | 90.00 | 98.55 | 90.00 | -1223.475 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.638 | 5.361 | 26.731 | 90.00 | 96.45 | 90.00 | -124964.262 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.691 | 5.555 | 26.983 | 90.00 | 97.13 | 90.00 | -1218.721 eV | 0.26% | 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.