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) | 12.811 | 19.708 | 11.415 | 90.00 | 108.65 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 12.810 | 19.746 | 11.393 | 90.00 | 108.51 | 90.00 | -1901.454 eV | 0.08% | Download CIF |
| MACE-OFF | Pc (7) | 12.415 | 19.535 | 11.135 | 90.00 | 108.91 | 90.00 | -186978.459 kJ/mol | 1.09% | Download CIF |
| UMA Best | Pc (7) | 12.813 | 19.714 | 11.420 | 90.00 | 108.65 | 90.00 | -1895.627 eV | 0.02% | Download CIF |
| GAFF+MACE | Pc (7) | 12.823 | 20.063 | 11.489 | 90.00 | 110.55 | 90.00 | -1901.234 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 12.391 | 19.899 | 11.373 | 90.00 | 111.31 | 90.00 | -186978.270 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | Pc (7) | 12.719 | 20.137 | 11.576 | 90.00 | 111.18 | 90.00 | -1895.482 eV | 0.95% | 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.