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) | 15.785 | 10.357 | 13.502 | 90.00 | 105.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.875 | 10.189 | 13.474 | 90.00 | 103.79 | 90.00 | -1406.945 eV | 0.60% | Download CIF |
| MACE-OFF | P21/c (14) | 15.951 | 9.848 | 13.190 | 90.00 | 106.76 | 90.00 | -152195.667 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 15.776 | 10.289 | 13.460 | 90.00 | 106.70 | 90.00 | -1402.396 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.060 | 9.810 | 13.629 | 90.00 | 100.25 | 90.00 | -1406.825 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.092 | 9.665 | 13.207 | 90.00 | 105.11 | 90.00 | -152195.656 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.098 | 9.711 | 13.883 | 90.00 | 101.39 | 90.00 | -1402.018 eV | 2.26% | 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.