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) | 14.382 | 7.204 | 15.630 | 90.00 | 93.31 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 14.155 | 7.028 | 15.517 | 90.00 | 91.45 | 90.00 | -1140.133 eV | 0.96% | Download CIF |
| MACE-OFF | P21 (4) | 14.150 | 7.021 | 15.351 | 90.00 | 94.45 | 90.00 | -106890.970 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21 (4) | 14.386 | 7.205 | 15.636 | 90.00 | 93.32 | 90.00 | -1132.620 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 14.224 | 7.055 | 15.360 | 90.00 | 91.74 | 90.00 | -1140.160 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 14.189 | 7.060 | 15.152 | 90.00 | 94.99 | 90.00 | -106890.982 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21 (4) | 14.398 | 7.325 | 15.362 | 90.00 | 94.32 | 90.00 | -1132.571 eV | 0.68% | 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.