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) | 14.993 | 24.544 | 15.054 | 90.00 | 95.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.509 | 24.996 | 14.328 | 90.00 | 92.11 | 90.00 | -3493.365 eV | 1.92% | Download CIF |
| MACE-OFF | P21/c (14) | 14.913 | 24.096 | 14.721 | 90.00 | 94.19 | 90.00 | -383215.797 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 14.977 | 24.477 | 14.953 | 90.00 | 94.83 | 90.00 | -3474.122 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.808 | 24.233 | 14.676 | 90.00 | 93.98 | 90.00 | -3491.278 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.714 | 24.043 | 14.587 | 90.00 | 94.27 | 90.00 | -383215.962 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.928 | 24.458 | 14.881 | 90.00 | 94.64 | 90.00 | -3474.285 eV | 0.36% | 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.