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) | 10.846 | 6.723 | 14.295 | 90.00 | 94.53 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.431 | 6.644 | 14.078 | 90.00 | 93.04 | 90.00 | -769.653 eV | 1.22% | Download CIF |
| MACE-OFF | P21 (4) | 10.469 | 6.500 | 13.863 | 90.00 | 96.01 | 90.00 | -88976.684 kJ/mol | 1.77% | Download CIF |
| UMA Best | P21 (4) | 10.812 | 6.714 | 14.265 | 90.00 | 94.31 | 90.00 | -765.973 eV | 0.13% | Download CIF |
| GAFF+MACE | P21 (4) | 10.195 | 6.743 | 14.240 | 90.00 | 91.76 | 90.00 | -769.729 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.404 | 6.523 | 13.940 | 90.00 | 95.71 | 90.00 | -88976.680 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21 (4) | 10.618 | 6.765 | 14.453 | 90.00 | 94.72 | 90.00 | -765.888 eV | 0.66% | 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.