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) | 14.855 | 9.998 | 10.809 | 90.00 | 97.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.573 | 9.682 | 10.479 | 90.00 | 97.88 | 90.00 | -1106.506 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 14.637 | 9.810 | 10.356 | 90.00 | 96.96 | 90.00 | -126903.984 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 14.849 | 9.968 | 10.627 | 90.00 | 97.40 | 90.00 | -1100.583 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.530 | 9.626 | 10.576 | 90.00 | 98.28 | 90.00 | -1106.504 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.639 | 9.803 | 10.359 | 90.00 | 97.09 | 90.00 | -126903.985 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.783 | 9.872 | 10.770 | 90.00 | 98.24 | 90.00 | -1100.518 eV | 0.42% | 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.