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) | 10.642 | 14.995 | 7.197 | 90.00 | 99.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.567 | 14.624 | 7.244 | 90.00 | 100.91 | 90.00 | -806.142 eV | 0.76% | Download CIF |
| MACE-OFF | P21/c (14) | 10.224 | 14.638 | 7.195 | 90.00 | 97.39 | 90.00 | -99466.351 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 10.646 | 15.003 | 7.200 | 90.00 | 99.60 | 90.00 | -803.979 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.472 | 14.595 | 7.301 | 90.00 | 100.86 | 90.00 | -806.151 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.109 | 14.689 | 7.301 | 90.00 | 96.57 | 90.00 | -99466.330 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.455 | 15.058 | 7.326 | 90.00 | 98.64 | 90.00 | -803.887 eV | 0.75% | 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.