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 | P21/c (14) | 8.334 | 8.339 | 11.658 | 90.00 | 126.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.211 | 8.119 | 12.145 | 90.00 | 126.33 | 90.00 | -432.592 eV | 3.40% | Download CIF |
| MACE-OFF | P21/c (14) | 8.374 | 8.161 | 11.212 | 90.00 | 124.24 | 90.00 | -62708.858 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 8.450 | 8.366 | 11.875 | 90.00 | 126.31 | 90.00 | -430.231 eV | 0.61% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.325 | 8.105 | 12.014 | 90.00 | 125.60 | 90.00 | -432.547 eV | 3.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.042 | 8.314 | 11.226 | 90.00 | 122.98 | 90.00 | -62708.799 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.303 | 8.427 | 11.989 | 90.00 | 125.76 | 90.00 | -430.189 eV | 0.75% | 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.