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 (4) | 10.009 | 6.945 | 12.289 | 90.00 | 95.12 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.794 | 6.837 | 12.133 | 90.00 | 96.23 | 90.00 | -562.129 eV | 0.93% | Download CIF |
| MACE-OFF | P21 (4) | 9.816 | 6.838 | 12.221 | 90.00 | 95.86 | 90.00 | -61505.020 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21 (4) | 10.014 | 6.949 | 12.298 | 90.00 | 95.15 | 90.00 | -560.423 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 9.808 | 6.777 | 12.185 | 90.00 | 96.27 | 90.00 | -562.129 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.892 | 6.821 | 12.102 | 90.00 | 94.86 | 90.00 | -61504.971 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P21 (4) | 10.003 | 6.901 | 12.282 | 90.00 | 94.69 | 90.00 | -560.308 eV | 0.16% | 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.