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) | 8.468 | 11.974 | 15.881 | 90.00 | 97.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.404 | 11.883 | 16.053 | 90.00 | 94.90 | 90.00 | -1102.767 eV | 0.65% | Download CIF |
| MACE-OFF | P21/c (14) | 8.997 | 11.853 | 14.751 | 90.00 | 106.10 | 90.00 | -136276.397 kJ/mol | 3.21% | Download CIF |
| UMA Best | P21/c (14) | 8.468 | 12.005 | 15.863 | 90.00 | 97.12 | 90.00 | -1099.715 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.150 | 11.528 | 14.856 | 90.00 | 105.90 | 90.00 | -1102.827 eV | 3.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.023 | 11.787 | 14.778 | 90.00 | 106.39 | 90.00 | -136276.396 kJ/mol | 3.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.917 | 11.928 | 15.134 | 90.00 | 103.84 | 90.00 | -1099.716 eV | 2.34% | 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.