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) | 12.848 | 12.073 | 14.616 | 90.00 | 113.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.034 | 11.995 | 14.498 | 90.00 | 117.64 | 90.00 | -1486.964 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 12.461 | 12.021 | 14.056 | 90.00 | 113.64 | 90.00 | -150328.818 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 12.849 | 12.076 | 14.615 | 90.00 | 113.17 | 90.00 | -1479.872 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.006 | 12.004 | 14.541 | 90.00 | 117.79 | 90.00 | -1486.969 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.404 | 12.079 | 14.172 | 90.00 | 113.80 | 90.00 | -150328.765 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.728 | 12.122 | 14.602 | 90.00 | 113.85 | 90.00 | -1479.750 eV | 0.30% | 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.