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) | 8.788 | 17.421 | 11.688 | 90.00 | 109.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.393 | 17.264 | 11.281 | 90.00 | 113.39 | 90.00 | -1174.096 eV | 2.20% | Download CIF |
| MACE-OFF | P21/c (14) | 8.591 | 17.220 | 11.540 | 90.00 | 110.39 | 90.00 | -114499.408 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 8.783 | 17.402 | 11.667 | 90.00 | 109.86 | 90.00 | -1169.403 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.894 | 16.794 | 11.762 | 90.00 | 105.42 | 90.00 | -1173.421 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.442 | 16.850 | 11.697 | 90.00 | 105.32 | 90.00 | -114499.030 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.689 | 16.972 | 11.815 | 90.00 | 104.75 | 90.00 | -1169.102 eV | 1.27% | 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.