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) | 10.318 | 11.071 | 13.310 | 93.10 | 100.37 | 113.81 | - | - | Download CIF |
| MACE | P-1 (2) | 10.309 | 11.030 | 12.809 | 92.37 | 99.79 | 114.22 | -932.302 eV | 0.86% | Download CIF |
| MACE-OFF | P-1 (2) | 10.249 | 10.849 | 12.503 | 92.73 | 99.71 | 113.91 | -90594.258 kJ/mol | 1.56% | Download CIF |
| UMA Best | P-1 (2) | 10.291 | 11.037 | 13.249 | 93.11 | 100.33 | 113.84 | -931.310 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.484 | 10.982 | 12.553 | 90.50 | 99.06 | 113.27 | -932.320 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.312 | 10.871 | 12.396 | 91.87 | 99.34 | 113.23 | -90594.226 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.337 | 10.993 | 13.195 | 92.95 | 100.27 | 113.19 | -931.118 eV | 0.37% | 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.