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) | 12.390 | 8.560 | 11.440 | 90.00 | 93.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.564 | 8.625 | 10.930 | 90.00 | 90.05 | 90.00 | -729.675 eV | 2.80% | Download CIF |
| MACE-OFF | P21/c (14) | 12.891 | 8.488 | 11.258 | 90.00 | 93.84 | 90.00 | -134343.608 kJ/mol | 1.08% | Download CIF |
| UMA | P21/c (14) | 12.661 | 8.600 | 11.573 | 90.00 | 94.16 | 90.00 | -728.706 eV | 0.67% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.784 | 9.311 | 11.645 | 90.00 | 93.76 | 90.00 | -729.538 eV | 3.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.154 | 8.662 | 12.522 | 90.00 | 108.24 | 90.00 | -134342.292 kJ/mol | 4.77% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 12.345 | 8.634 | 11.619 | 90.00 | 94.07 | 90.00 | -728.596 eV | 0.49% | 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.