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) | 10.598 | 11.297 | 12.765 | 90.00 | 107.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.521 | 11.235 | 12.631 | 90.00 | 106.69 | 90.00 | -991.003 eV | 0.48% | Download CIF |
| MACE-OFF | P21/c (14) | 10.563 | 10.809 | 12.382 | 90.00 | 108.55 | 90.00 | -105824.460 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 10.590 | 11.289 | 12.766 | 90.00 | 107.66 | 90.00 | -989.387 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.395 | 11.701 | 12.908 | 90.00 | 106.20 | 90.00 | -989.986 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.339 | 11.101 | 12.613 | 90.00 | 105.97 | 90.00 | -105823.776 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.285 | 11.626 | 12.931 | 90.00 | 104.89 | 90.00 | -988.751 eV | 1.45% | 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.