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) | 7.544 | 11.356 | 14.264 | 90.00 | 95.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.580 | 11.110 | 13.421 | 90.00 | 93.41 | 90.00 | -830.166 eV | 1.58% | Download CIF |
| MACE-OFF | P21/c (14) | 7.429 | 10.995 | 13.854 | 90.00 | 92.71 | 90.00 | -95399.016 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 7.447 | 11.270 | 14.226 | 90.00 | 94.49 | 90.00 | -825.739 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.686 | 11.115 | 13.193 | 90.00 | 91.74 | 90.00 | -830.164 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.423 | 11.251 | 11.349 | 90.00 | 100.15 | 90.00 | -95398.379 kJ/mol | 8.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.709 | 11.395 | 11.567 | 90.00 | 97.81 | 90.00 | -825.166 eV | 8.24% | 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.