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 | P-1 (2) | 9.446 | 11.052 | 14.675 | 100.78 | 102.74 | 93.06 | - | - | Download CIF |
| MACE | P-1 (2) | 9.130 | 10.940 | 14.637 | 100.35 | 102.41 | 93.73 | -990.548 eV | 0.90% | Download CIF |
| MACE-OFF | P-1 (2) | 9.347 | 10.642 | 14.409 | 99.82 | 102.93 | 90.66 | -110253.373 kJ/mol | 1.42% | Download CIF |
| UMA Best | P-1 (2) | 9.393 | 10.976 | 14.611 | 100.63 | 102.70 | 93.05 | -985.437 eV | 0.30% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.153 | 10.868 | 14.707 | 100.27 | 102.60 | 93.71 | -990.550 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.471 | 10.517 | 14.435 | 99.27 | 103.66 | 90.65 | -110253.340 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.558 | 10.724 | 14.659 | 100.21 | 103.13 | 92.06 | -985.350 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.