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 | P-1 (2) | 6.907 | 7.942 | 11.370 | 81.16 | 87.98 | 67.14 | - | - | Download CIF |
| MACE | P-1 (2) | 7.223 | 7.803 | 11.374 | 80.09 | 88.00 | 66.13 | -397.283 eV | 1.26% | Download CIF |
| MACE-OFF | P-1 (2) | 6.813 | 7.924 | 11.271 | 80.81 | 88.11 | 67.67 | -49448.795 kJ/mol | 0.50% | Download CIF |
| UMA Best | P-1 (2) | 6.908 | 7.950 | 11.386 | 81.14 | 87.99 | 67.14 | -396.213 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.415 | 7.788 | 11.435 | 98.90 | 96.12 | 114.07 | -397.280 eV | 8.39% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.813 | 7.711 | 11.600 | 98.77 | 92.23 | 111.56 | -49448.670 kJ/mol | 7.19% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.038 | 7.822 | 11.789 | 98.79 | 91.55 | 112.43 | -396.097 eV | 7.34% | 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.