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) | 12.817 | 8.218 | 12.585 | 90.00 | 113.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.386 | 8.278 | 12.057 | 90.00 | 109.41 | 90.00 | -808.076 eV | 1.72% | Download CIF |
| MACE-OFF | P21/c (14) | 12.509 | 7.954 | 12.320 | 90.00 | 112.51 | 90.00 | -97143.350 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 12.842 | 8.215 | 12.522 | 90.00 | 113.15 | 90.00 | -805.060 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.508 | 8.178 | 11.971 | 90.00 | 108.86 | 90.00 | -808.065 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.677 | 7.783 | 12.202 | 90.00 | 110.45 | 90.00 | -97143.302 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.890 | 8.097 | 12.384 | 90.00 | 110.76 | 90.00 | -805.045 eV | 0.82% | 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.