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) | 11.942 | 9.642 | 11.769 | 90.00 | 93.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.711 | 9.427 | 10.861 | 90.00 | 92.90 | 90.00 | -892.270 eV | 2.04% | Download CIF |
| MACE-OFF | P21/c (14) | 11.670 | 9.426 | 11.519 | 90.00 | 93.70 | 90.00 | -95243.406 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 11.951 | 9.604 | 11.553 | 90.00 | 93.72 | 90.00 | -887.761 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.743 | 9.433 | 10.788 | 90.00 | 92.16 | 90.00 | -892.278 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.595 | 9.489 | 11.298 | 90.00 | 90.61 | 90.00 | -95243.388 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.879 | 9.573 | 11.447 | 90.00 | 91.32 | 90.00 | -887.691 eV | 0.87% | 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.