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) | 10.311 | 10.634 | 8.296 | 90.00 | 110.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.843 | 10.300 | 7.866 | 90.00 | 105.34 | 90.00 | -565.586 eV | 2.60% | Download CIF |
| MACE-OFF | P21/c (14) | 10.750 | 10.268 | 8.028 | 90.00 | 111.42 | 90.00 | -85638.606 kJ/mol | 1.92% | Download CIF |
| UMA Best | P21/c (14) | 10.483 | 10.714 | 8.433 | 90.00 | 109.80 | 90.00 | -563.707 eV | 0.73% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.291 | 10.160 | 8.132 | 90.00 | 109.48 | 90.00 | -565.871 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.943 | 11.508 | 7.548 | 90.00 | 104.74 | 90.00 | -85637.989 kJ/mol | 3.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.750 | 11.633 | 8.317 | 90.00 | 105.48 | 90.00 | -563.215 eV | 2.96% | 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.