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) | 6.916 | 25.074 | 13.875 | 90.00 | 94.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.580 | 24.531 | 13.689 | 90.00 | 94.55 | 90.00 | -1640.952 eV | 1.41% | Download CIF |
| MACE-OFF | P21/c (14) | 6.740 | 24.835 | 13.595 | 90.00 | 95.03 | 90.00 | -148906.995 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 6.815 | 25.011 | 13.778 | 90.00 | 94.85 | 90.00 | -1633.514 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.679 | 24.801 | 13.622 | 90.00 | 95.12 | 90.00 | -1640.822 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.721 | 24.821 | 13.555 | 90.00 | 95.52 | 90.00 | -148907.107 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.820 | 24.958 | 13.720 | 90.00 | 94.97 | 90.00 | -1633.560 eV | 0.55% | 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.