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) | 22.778 | 9.711 | 11.835 | 90.00 | 104.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 22.614 | 9.541 | 11.772 | 90.00 | 104.19 | 90.00 | -1757.200 eV | 0.54% | Download CIF |
| MACE-OFF | P21/c (14) | 21.981 | 9.442 | 11.590 | 90.00 | 102.49 | 90.00 | -146721.207 kJ/mol | 1.59% | Download CIF |
| UMA Best | P21/c (14) | 22.787 | 9.711 | 11.847 | 90.00 | 104.51 | 90.00 | -1752.188 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 21.356 | 9.327 | 12.685 | 90.00 | 105.05 | 90.00 | -1756.962 eV | 2.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 21.122 | 9.313 | 12.453 | 90.00 | 106.86 | 90.00 | -146721.003 kJ/mol | 2.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 21.394 | 9.442 | 12.774 | 90.00 | 104.79 | 90.00 | -1751.976 eV | 2.81% | 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.