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) | 8.640 | 9.780 | 11.344 | 68.47 | 69.47 | 63.85 | - | - | Download CIF |
| MACE | P-1 (2) | 8.607 | 9.699 | 11.331 | 93.69 | 110.30 | 115.86 | -522.859 eV | 11.15% | Download CIF |
| MACE-OFF | P-1 (2) | 8.538 | 9.630 | 11.156 | 93.36 | 111.00 | 115.81 | -56207.220 kJ/mol | 11.69% | Download CIF |
| UMA Best | P-1 (2) | 8.646 | 9.789 | 11.355 | 68.47 | 69.49 | 63.85 | -521.141 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.586 | 9.566 | 11.309 | 96.59 | 109.42 | 113.60 | -522.856 eV | 11.43% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.789 | 9.634 | 10.933 | 67.19 | 66.76 | 64.29 | -56207.223 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.978 | 9.950 | 11.086 | 67.11 | 66.89 | 63.98 | -521.012 eV | 1.70% | 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.