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) | 28.261 | 7.783 | 13.361 | 90.00 | 102.79 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 28.175 | 7.630 | 13.160 | 90.00 | 105.01 | 90.00 | -1912.974 eV | 0.84% | Download CIF |
| MACE-OFF | C2/c (15) | 27.523 | 7.716 | 13.045 | 90.00 | 100.76 | 90.00 | -220590.037 kJ/mol | 1.16% | Download CIF |
| UMA Best | C2/c (15) | 28.262 | 7.785 | 13.365 | 90.00 | 102.78 | 90.00 | -1905.634 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 28.195 | 7.608 | 13.169 | 90.00 | 105.00 | 90.00 | -1912.977 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 28.529 | 7.652 | 12.789 | 90.00 | 98.23 | 90.00 | -220589.945 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | C2/c (15) | 29.229 | 7.731 | 13.081 | 90.00 | 98.95 | 90.00 | -1905.094 eV | 1.39% | 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.