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) | 7.792 | 12.316 | 21.732 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.358 | 12.238 | 21.828 | 90.00 | 90.00 | 90.00 | -1383.909 eV | 1.11% | Download CIF |
| MACE-OFF | P212121 (19) | 7.502 | 12.172 | 21.276 | 90.00 | 90.00 | 90.00 | -145318.345 kJ/mol | 1.17% | Download CIF |
| UMA Best | P212121 (19) | 7.772 | 12.280 | 21.684 | 90.00 | 90.00 | 90.00 | -1380.494 eV | 0.13% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.384 | 12.102 | 22.016 | 90.00 | 90.00 | 90.00 | -1383.573 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.437 | 12.230 | 21.560 | 90.00 | 90.00 | 90.00 | -145318.238 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.700 | 12.250 | 21.708 | 90.00 | 90.00 | 90.00 | -1380.426 eV | 0.31% | 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.