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) | 7.791 | 13.116 | 17.787 | 90.00 | 108.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.224 | 13.133 | 17.299 | 90.00 | 106.79 | 90.00 | -1159.552 eV | 1.88% | Download CIF |
| MACE-OFF | P21/c (14) | 7.565 | 12.715 | 17.409 | 90.00 | 110.46 | 90.00 | -124871.247 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 7.732 | 12.936 | 17.711 | 90.00 | 110.27 | 90.00 | -1152.613 eV | 0.55% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.467 | 12.824 | 17.329 | 90.00 | 108.52 | 90.00 | -1159.484 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.549 | 12.765 | 17.192 | 90.00 | 110.32 | 90.00 | -124871.279 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.702 | 13.086 | 17.401 | 90.00 | 108.95 | 90.00 | -1152.600 eV | 0.60% | 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.