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) | 15.460 | 7.202 | 46.294 | 90.00 | 96.13 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 15.038 | 7.060 | 46.185 | 90.00 | 94.44 | 90.00 | -3516.041 eV | 0.98% | Download CIF |
| MACE-OFF | P21 (4) | 15.256 | 7.135 | 45.637 | 90.00 | 96.03 | 90.00 | -294559.143 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21 (4) | 15.462 | 7.203 | 46.296 | 90.00 | 96.13 | 90.00 | -3505.484 eV | 0.00% | Download CIF |
| GAFF+MACE | P21 (4) | 15.077 | 7.235 | 45.885 | 90.00 | 94.88 | 90.00 | -3515.211 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 15.030 | 7.239 | 45.237 | 90.00 | 95.72 | 90.00 | -294558.931 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21 (4) | 15.289 | 7.247 | 45.732 | 90.00 | 95.70 | 90.00 | -3504.876 eV | 0.53% | 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.