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) | 4.519 | 20.868 | 12.679 | 90.00 | 105.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.096 | 20.568 | 11.936 | 90.00 | 100.92 | 90.00 | -770.520 eV | 3.23% | Download CIF |
| MACE-OFF | P21/c (14) | 4.264 | 20.884 | 12.298 | 90.00 | 101.55 | 90.00 | -88979.605 kJ/mol | 1.85% | Download CIF |
| UMA Best | P21/c (14) | 4.497 | 20.831 | 12.593 | 90.00 | 106.09 | 90.00 | -769.749 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.074 | 20.757 | 11.968 | 90.00 | 100.70 | 90.00 | -770.499 eV | 3.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.154 | 21.407 | 12.301 | 90.00 | 101.71 | 90.00 | -88979.526 kJ/mol | 2.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.234 | 21.425 | 12.480 | 90.00 | 103.39 | 90.00 | -769.535 eV | 1.98% | 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.