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) | 11.616 | 13.000 | 13.145 | 90.00 | 101.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.766 | 13.128 | 12.612 | 90.00 | 102.34 | 90.00 | -1325.450 eV | 1.12% | Download CIF |
| MACE-OFF | P21/c (14) | 11.407 | 12.482 | 13.017 | 90.00 | 102.24 | 90.00 | -137410.167 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 11.619 | 13.001 | 13.151 | 90.00 | 101.70 | 90.00 | -1322.102 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.913 | 13.078 | 12.560 | 90.00 | 102.53 | 90.00 | -1325.463 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.500 | 12.418 | 12.938 | 90.00 | 102.34 | 90.00 | -137410.167 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.777 | 12.666 | 13.030 | 90.00 | 102.50 | 90.00 | -1322.037 eV | 0.88% | 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.