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) | 7.180 | 8.060 | 13.921 | 98.66 | 92.73 | 108.80 | - | - | Download CIF |
| MACE | P-1 (2) | 7.413 | 7.508 | 14.891 | 78.30 | 80.05 | 61.27 | -517.180 eV | 10.30% | Download CIF |
| MACE-OFF | P-1 (2) | 7.146 | 8.028 | 13.787 | 98.73 | 93.10 | 109.09 | -62173.451 kJ/mol | 0.37% | Download CIF |
| UMA Best | P-1 (2) | 7.203 | 8.074 | 13.956 | 98.66 | 92.83 | 108.83 | -515.771 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.278 | 7.847 | 13.814 | 84.99 | 82.47 | 77.70 | -516.714 eV | 5.89% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.058 | 8.073 | 13.752 | 85.24 | 80.02 | 75.54 | -62173.386 kJ/mol | 6.01% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.168 | 8.139 | 13.915 | 85.24 | 81.27 | 79.52 | -515.610 eV | 5.21% | 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.