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) | 13.152 | 7.366 | 20.558 | 90.00 | 120.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.788 | 7.048 | 20.249 | 90.00 | 120.20 | 90.00 | -1112.571 eV | 1.50% | Download CIF |
| MACE-OFF | P21/c (14) | 13.025 | 7.223 | 20.163 | 90.00 | 121.10 | 90.00 | -148214.405 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 13.140 | 7.287 | 20.458 | 90.00 | 120.99 | 90.00 | -1105.284 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.954 | 7.787 | 19.163 | 90.00 | 117.23 | 90.00 | -1112.123 eV | 3.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.821 | 7.737 | 19.581 | 90.00 | 115.58 | 90.00 | -148213.304 kJ/mol | 3.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.308 | 7.745 | 19.609 | 90.00 | 116.31 | 90.00 | -1104.189 eV | 3.12% | 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.