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) | 6.755 | 7.222 | 34.039 | 90.00 | 95.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.670 | 7.093 | 33.273 | 90.00 | 94.00 | 90.00 | -1130.069 eV | 1.00% | Download CIF |
| MACE-OFF | P21/c (14) | 6.556 | 7.053 | 33.275 | 90.00 | 93.21 | 90.00 | -123014.762 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 6.755 | 7.225 | 34.053 | 90.00 | 95.26 | 90.00 | -1124.807 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.704 | 6.938 | 33.345 | 90.00 | 92.74 | 90.00 | -1130.157 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.560 | 6.893 | 33.690 | 90.00 | 93.25 | 90.00 | -123014.751 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.681 | 7.050 | 34.306 | 90.00 | 93.78 | 90.00 | -1124.616 eV | 0.85% | 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.