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) | 7.501 | 7.909 | 14.659 | 77.30 | 87.03 | 63.00 | - | - | Download CIF |
| MACE | P-1 (2) | 7.454 | 7.762 | 14.474 | 75.40 | 88.29 | 63.18 | -511.867 eV | 0.93% | Download CIF |
| MACE-OFF | P-1 (2) | 7.496 | 7.823 | 14.630 | 77.55 | 87.26 | 63.47 | -64194.136 kJ/mol | 0.31% | Download CIF |
| UMA Best | P-1 (2) | 7.504 | 7.912 | 14.680 | 77.31 | 87.00 | 63.00 | -511.028 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.649 | 8.000 | 13.923 | 87.88 | 75.08 | 61.89 | -511.865 eV | 3.54% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.497 | 8.002 | 14.383 | 85.33 | 75.07 | 63.77 | -64194.155 kJ/mol | 2.44% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.947 | 8.306 | 13.854 | 72.92 | 80.20 | 64.29 | -510.779 eV | 3.90% | 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.