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) | 9.744 | 12.744 | 14.374 | 90.00 | 116.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.594 | 12.756 | 13.443 | 90.00 | 115.55 | 90.00 | -1072.199 eV | 1.48% | Download CIF |
| MACE-OFF | P21/c (14) | 9.547 | 12.382 | 14.492 | 90.00 | 116.51 | 90.00 | -144765.763 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 9.732 | 12.775 | 14.330 | 90.00 | 116.63 | 90.00 | -1066.630 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.711 | 12.594 | 13.411 | 90.00 | 114.65 | 90.00 | -1072.205 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.586 | 12.267 | 14.497 | 90.00 | 115.90 | 90.00 | -144765.762 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.644 | 12.647 | 14.385 | 90.00 | 115.25 | 90.00 | -1066.513 eV | 0.46% | 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.