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) | 6.236 | 16.448 | 11.577 | 90.00 | 93.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.274 | 16.549 | 11.783 | 90.00 | 94.59 | 90.00 | -828.599 eV | 0.60% | Download CIF |
| MACE-OFF | P21/c (14) | 6.018 | 15.875 | 11.579 | 90.00 | 93.18 | 90.00 | -76982.087 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 6.233 | 16.438 | 11.567 | 90.00 | 93.47 | 90.00 | -825.639 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.959 | 14.794 | 14.156 | 90.00 | 96.18 | 90.00 | -827.882 eV | 6.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.977 | 14.091 | 13.563 | 90.00 | 90.53 | 90.00 | -76981.490 kJ/mol | 6.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.139 | 14.791 | 13.517 | 90.00 | 92.12 | 90.00 | -825.226 eV | 4.85% | 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.