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 | P212121 (19) | 7.379 | 7.404 | 25.159 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.141 | 7.619 | 23.455 | 90.00 | 90.00 | 90.00 | -967.550 eV | 2.15% | Download CIF |
| MACE-OFF | P212121 (19) | 7.202 | 7.232 | 24.544 | 90.00 | 90.00 | 90.00 | -116224.398 kJ/mol | 1.20% | Download CIF |
| UMA Best | P212121 (19) | 7.359 | 7.395 | 25.105 | 90.00 | 90.00 | 90.00 | -962.165 eV | 0.10% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.157 | 7.594 | 23.517 | 90.00 | 90.00 | 90.00 | -967.539 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.146 | 7.243 | 24.741 | 90.00 | 90.00 | 90.00 | -116224.374 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.302 | 7.417 | 25.161 | 90.00 | 90.00 | 90.00 | -962.099 eV | 0.20% | 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.