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 | C2/c (15) | 12.864 | 7.326 | 26.933 | 90.00 | 93.05 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.270 | 6.966 | 26.876 | 90.00 | 95.42 | 90.00 | -1741.909 eV | 1.60% | Download CIF |
| MACE-OFF | C2/c (15) | 12.511 | 7.235 | 26.766 | 90.00 | 92.90 | 90.00 | -218973.425 kJ/mol | 0.78% | Download CIF |
| UMA Best | C2/c (15) | 12.864 | 7.328 | 26.943 | 90.00 | 93.05 | 90.00 | -1732.488 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 12.925 | 7.148 | 27.022 | 90.00 | 99.84 | 90.00 | -1741.703 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.747 | 7.237 | 26.894 | 90.00 | 99.35 | 90.00 | -218973.228 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.252 | 7.376 | 27.279 | 90.00 | 94.97 | 90.00 | -1732.443 eV | 1.01% | 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.