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) | 8.713 | 9.967 | 10.598 | 73.86 | 65.73 | 64.08 | - | - | Download CIF |
| MACE | P-1 (2) | 8.547 | 9.715 | 10.120 | 73.88 | 65.04 | 63.91 | -490.102 eV | 1.57% | Download CIF |
| MACE-OFF | C2/c (15) | 16.921 | 9.136 | 11.463 | 90.00 | 127.92 | 90.00 | -110992.352 kJ/mol | 28.10% | Download CIF |
| UMA Best | P-1 (2) | 8.672 | 9.869 | 10.485 | 74.08 | 65.62 | 63.98 | -486.181 eV | 0.46% | Download CIF |
| GAFF+MACE | C2/c (15) | 17.469 | 8.540 | 11.945 | 90.00 | 130.11 | 90.00 | -490.078 eV | 31.11% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 17.268 | 8.631 | 11.799 | 90.00 | 129.75 | 90.00 | -56071.610 kJ/mol | 30.31% | Download CIF |
| GAFF+UMA | C2/c (15) | 17.876 | 8.699 | 12.356 | 90.00 | 129.10 | 90.00 | -486.084 eV | 32.17% | 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.