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) | 7.280 | 11.766 | 9.428 | 90.00 | 104.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.422 | 11.478 | 9.556 | 90.00 | 105.59 | 90.00 | -531.153 eV | 1.02% | Download CIF |
| MACE-OFF | P21/c (14) | 7.205 | 11.529 | 9.243 | 90.00 | 104.83 | 90.00 | -64331.020 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 7.260 | 11.741 | 9.404 | 90.00 | 104.88 | 90.00 | -529.281 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.504 | 11.459 | 9.632 | 90.00 | 106.20 | 90.00 | -531.161 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.591 | 11.536 | 8.665 | 90.00 | 102.58 | 90.00 | -64331.070 kJ/mol | 2.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.235 | 11.761 | 9.376 | 90.00 | 103.88 | 90.00 | -529.266 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.