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) | 4.590 | 8.336 | 15.282 | 90.00 | 96.93 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.604 | 8.614 | 15.086 | 90.00 | 97.68 | 90.00 | -407.175 eV | 0.89% | Download CIF |
| MACE-OFF | P21 (4) | 4.582 | 7.993 | 15.222 | 90.00 | 96.56 | 90.00 | -48575.459 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21 (4) | 4.594 | 8.342 | 15.317 | 90.00 | 96.93 | 90.00 | -405.438 eV | 0.07% | Download CIF |
| GAFF+MACE | P21 (4) | 4.600 | 8.648 | 15.139 | 90.00 | 97.20 | 90.00 | -407.166 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.604 | 7.952 | 15.284 | 90.00 | 96.06 | 90.00 | -48575.458 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P21 (4) | 4.620 | 8.243 | 15.504 | 90.00 | 96.44 | 90.00 | -405.437 eV | 0.58% | 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.