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) | 10.751 | 26.481 | 8.873 | 90.00 | 108.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.479 | 25.143 | 8.543 | 90.00 | 110.40 | 90.00 | -1433.337 eV | 2.04% | Download CIF |
| MACE-OFF | P21/c (14) | 10.602 | 25.610 | 8.612 | 90.00 | 109.69 | 90.00 | -155956.845 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 10.626 | 26.340 | 8.858 | 90.00 | 108.94 | 90.00 | -1429.075 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.280 | 25.251 | 8.583 | 90.00 | 109.04 | 90.00 | -1433.261 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.594 | 25.546 | 8.581 | 90.00 | 110.60 | 90.00 | -155956.891 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.394 | 25.879 | 8.782 | 90.00 | 109.49 | 90.00 | -1428.589 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.