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) | 6.439 | 14.389 | 6.876 | 90.00 | 103.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.270 | 14.167 | 7.056 | 90.00 | 104.25 | 90.00 | -399.591 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 6.270 | 14.459 | 6.752 | 90.00 | 104.29 | 90.00 | -55767.979 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 6.445 | 14.452 | 6.884 | 90.00 | 103.77 | 90.00 | -397.676 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.208 | 14.148 | 8.119 | 90.00 | 90.85 | 90.00 | -399.674 eV | 7.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.007 | 14.068 | 8.072 | 90.00 | 90.02 | 90.00 | -55768.014 kJ/mol | 8.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.268 | 14.196 | 7.992 | 90.00 | 90.66 | 90.00 | -397.571 eV | 7.18% | 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.