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) | 6.585 | 16.347 | 17.487 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.506 | 16.147 | 17.424 | 90.00 | 90.00 | 90.00 | -1264.080 eV | 0.47% | Download CIF |
| MACE-OFF | P212121 (19) | 6.440 | 15.758 | 16.970 | 90.00 | 90.00 | 90.00 | -139228.723 kJ/mol | 1.46% | Download CIF |
| UMA Best | P212121 (19) | 6.584 | 16.336 | 17.482 | 90.00 | 90.00 | 90.00 | -1259.719 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.477 | 16.284 | 16.340 | 90.00 | 90.00 | 90.00 | -1263.027 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.485 | 16.039 | 16.346 | 90.00 | 90.00 | 90.00 | -139228.534 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.556 | 16.409 | 16.550 | 90.00 | 90.00 | 90.00 | -1259.497 eV | 1.03% | 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.