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 | Pc (7) | 8.599 | 3.707 | 12.052 | 90.00 | 123.77 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 8.498 | 3.669 | 11.858 | 90.00 | 123.73 | 90.00 | -210.412 eV | 0.64% | Download CIF |
| MACE-OFF | Pc (7) | 8.728 | 3.683 | 11.861 | 90.00 | 124.05 | 90.00 | -31767.704 kJ/mol | 0.65% | Download CIF |
| UMA Best | Pc (7) | 8.616 | 3.709 | 12.080 | 90.00 | 123.75 | 90.00 | -210.145 eV | 0.08% | Download CIF |
| GAFF+MACE | Pc (7) | 8.484 | 3.741 | 11.893 | 90.00 | 126.56 | 90.00 | -210.395 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 8.677 | 3.798 | 11.883 | 90.00 | 125.65 | 90.00 | -31767.677 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | Pc (7) | 8.604 | 3.773 | 12.090 | 90.00 | 125.74 | 90.00 | -210.127 eV | 0.54% | 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.