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) | 18.576 | 14.289 | 6.102 | 90.00 | 93.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.041 | 14.370 | 5.847 | 90.00 | 92.21 | 90.00 | -1079.703 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 18.191 | 13.913 | 5.880 | 90.00 | 94.40 | 90.00 | -120614.745 kJ/mol | 1.52% | Download CIF |
| UMA Best | P21/c (14) | 18.605 | 14.265 | 6.035 | 90.00 | 93.10 | 90.00 | -1074.653 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.991 | 14.681 | 5.734 | 90.00 | 92.67 | 90.00 | -1079.697 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.133 | 13.977 | 5.812 | 90.00 | 94.96 | 90.00 | -120614.763 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.365 | 14.324 | 5.846 | 90.00 | 94.95 | 90.00 | -1074.685 eV | 1.11% | 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.