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) | 7.653 | 12.713 | 14.374 | 90.00 | 92.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.918 | 12.708 | 13.956 | 90.00 | 90.89 | 90.00 | -924.708 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 7.247 | 12.741 | 14.340 | 90.00 | 91.74 | 90.00 | -105555.246 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 7.654 | 12.727 | 14.383 | 90.00 | 92.36 | 90.00 | -922.489 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.919 | 12.652 | 14.005 | 90.00 | 90.72 | 90.00 | -924.726 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.097 | 12.696 | 14.640 | 90.00 | 90.14 | 90.00 | -105555.247 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.519 | 12.466 | 14.801 | 90.00 | 90.12 | 90.00 | -922.234 eV | 1.32% | 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.