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) | 15.092 | 16.246 | 7.628 | 90.00 | 99.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.227 | 15.845 | 7.323 | 90.00 | 101.32 | 90.00 | -1178.954 eV | 1.38% | Download CIF |
| MACE-OFF | P21/c (14) | 14.929 | 16.077 | 7.494 | 90.00 | 100.69 | 90.00 | -150633.781 kJ/mol | 0.75% | Download CIF |
| UMA | P21/c (14) | 15.055 | 16.066 | 7.576 | 90.00 | 99.77 | 90.00 | -1173.495 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.319 | 15.875 | 7.259 | 90.00 | 100.93 | 90.00 | -1178.967 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.375 | 16.261 | 7.640 | 90.00 | 100.58 | 90.00 | -150633.867 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 15.016 | 16.212 | 7.614 | 90.00 | 99.70 | 90.00 | -1173.460 eV | 0.16% | 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.