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) | 5.403 | 5.153 | 24.692 | 90.00 | 96.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.419 | 5.192 | 24.447 | 90.00 | 95.91 | 90.00 | -464.692 eV | 0.43% | Download CIF |
| MACE-OFF Best | P21/c (14) | 5.400 | 5.133 | 24.686 | 90.00 | 97.53 | 90.00 | -68115.453 kJ/mol | 0.14% | Download CIF |
| UMA | P21/c (14) | 5.365 | 5.140 | 24.610 | 90.00 | 96.98 | 90.00 | -463.068 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.409 | 5.383 | 23.705 | 90.00 | 95.82 | 90.00 | -464.705 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.340 | 5.187 | 24.663 | 90.00 | 99.70 | 90.00 | -68115.464 kJ/mol | 0.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.266 | 5.494 | 23.595 | 90.00 | 99.35 | 90.00 | -463.045 eV | 2.49% | 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.