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) | 10.029 | 8.871 | 9.514 | 90.00 | 95.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.294 | 7.648 | 9.645 | 90.00 | 98.07 | 90.00 | -526.885 eV | 4.85% | Download CIF |
| MACE-OFF | P21/c (14) | 9.789 | 8.892 | 9.345 | 90.00 | 98.44 | 90.00 | -90389.689 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 10.085 | 8.868 | 9.548 | 90.00 | 96.18 | 90.00 | -524.410 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.268 | 7.666 | 9.639 | 90.00 | 98.04 | 90.00 | -526.882 eV | 4.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.640 | 8.931 | 9.435 | 90.00 | 99.72 | 90.00 | -90389.706 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.187 | 8.826 | 9.589 | 90.00 | 97.14 | 90.00 | -524.419 eV | 0.62% | 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.