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 (4) | 10.070 | 11.071 | 10.418 | 90.00 | 91.18 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.841 | 10.579 | 10.318 | 90.00 | 91.20 | 90.00 | -757.223 eV | 1.28% | Download CIF |
| MACE-OFF | P21 (4) | 9.797 | 10.772 | 9.950 | 90.00 | 90.47 | 90.00 | -76881.814 kJ/mol | 1.72% | Download CIF |
| UMA Best | P21 (4) | 10.072 | 11.078 | 10.423 | 90.00 | 91.18 | 90.00 | -751.929 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 10.050 | 10.446 | 10.058 | 90.00 | 94.73 | 90.00 | -756.822 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.765 | 10.812 | 10.226 | 90.00 | 92.22 | 90.00 | -76881.471 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21 (4) | 10.105 | 11.086 | 10.341 | 90.00 | 92.44 | 90.00 | -751.639 eV | 0.32% | 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.