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) | 6.960 | 7.553 | 8.283 | 71.47 | 87.75 | 84.29 | - | - | Download CIF |
| MACE | P-1 (2) | 6.695 | 7.875 | 8.032 | 72.20 | 89.55 | 81.38 | -278.322 eV | 2.35% | Download CIF |
| MACE-OFF | P-1 (2) | 6.970 | 7.213 | 7.236 | 89.11 | 81.42 | 88.12 | -40041.553 kJ/mol | 5.46% | Download CIF |
| UMA | P-1 (2) | 6.823 | 7.610 | 8.255 | 71.54 | 87.53 | 84.81 | -277.553 eV | 0.58% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.638 | 7.920 | 8.055 | 107.53 | 90.17 | 100.26 | -278.329 eV | 7.08% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.747 | 7.724 | 8.114 | 69.54 | 86.44 | 87.53 | -40294.964 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 6.906 | 7.519 | 8.229 | 71.31 | 87.27 | 84.10 | -277.478 eV | 0.39% | 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.