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) | 7.337 | 21.005 | 8.307 | 90.00 | 102.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.576 | 20.613 | 8.207 | 90.00 | 103.91 | 90.00 | -869.536 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 7.273 | 20.360 | 8.379 | 90.00 | 104.39 | 90.00 | -109907.798 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 7.417 | 21.007 | 8.343 | 90.00 | 102.92 | 90.00 | -866.053 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.282 | 21.642 | 8.402 | 90.00 | 105.17 | 90.00 | -869.303 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.204 | 21.216 | 8.123 | 90.00 | 99.88 | 90.00 | -109907.617 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.378 | 21.786 | 8.227 | 90.00 | 99.54 | 90.00 | -865.868 eV | 1.17% | 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.