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) | 8.839 | 9.633 | 13.267 | 90.00 | 106.26 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.725 | 9.448 | 13.098 | 90.00 | 106.25 | 90.00 | -715.334 eV | 0.75% | Download CIF |
| MACE-OFF | P21 (4) | 8.463 | 9.338 | 13.163 | 90.00 | 106.93 | 90.00 | -85178.526 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21 (4) | 8.789 | 9.554 | 13.201 | 90.00 | 106.37 | 90.00 | -712.531 eV | 0.32% | Download CIF |
| GAFF+MACE | P21 (4) | 8.647 | 9.488 | 13.184 | 90.00 | 108.20 | 90.00 | -715.309 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.395 | 9.509 | 13.141 | 90.00 | 108.53 | 90.00 | -85178.498 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21 (4) | 8.569 | 9.680 | 13.327 | 90.00 | 108.72 | 90.00 | -712.476 eV | 0.89% | 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.