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) | 9.858 | 10.269 | 11.675 | 95.29 | 111.37 | 117.93 | - | - | Download CIF |
| MACE | P-1 (2) | 9.749 | 10.269 | 11.454 | 65.21 | 68.81 | 62.51 | -492.817 eV | 12.36% | Download CIF |
| MACE-OFF | P-1 (2) | 9.437 | 10.141 | 11.361 | 98.57 | 110.08 | 115.13 | -107018.909 kJ/mol | 2.05% | Download CIF |
| UMA Best | P-1 (2) | 9.887 | 10.309 | 11.734 | 95.46 | 111.16 | 117.93 | -492.299 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.899 | 9.751 | 11.887 | 66.67 | 71.80 | 68.15 | -493.238 eV | 13.69% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.303 | 10.250 | 11.071 | 67.80 | 68.42 | 65.82 | -107018.318 kJ/mol | 13.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.328 | 10.445 | 11.643 | 68.03 | 67.39 | 65.46 | -491.699 eV | 12.68% | 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.