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) | 8.459 | 14.351 | 14.655 | 90.00 | 90.21 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.421 | 14.375 | 14.518 | 90.00 | 90.16 | 90.00 | -1193.915 eV | 0.26% | Download CIF |
| MACE-OFF | P21 (4) | 8.359 | 14.245 | 14.489 | 90.00 | 90.14 | 90.00 | -127119.224 kJ/mol | 0.52% | Download CIF |
| UMA Best | P21 (4) | 8.463 | 14.353 | 14.659 | 90.00 | 90.20 | 90.00 | -1190.296 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 8.528 | 14.361 | 14.149 | 90.00 | 90.00 | 90.00 | -1193.920 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.567 | 13.890 | 14.199 | 90.00 | 90.00 | 90.00 | -127119.125 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21 (4) | 8.636 | 14.055 | 14.380 | 90.00 | 90.00 | 90.00 | -1190.218 eV | 1.02% | 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.