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) | 10.330 | 12.222 | 8.010 | 90.00 | 96.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.390 | 12.052 | 8.030 | 90.00 | 96.20 | 90.00 | -674.698 eV | 0.38% | Download CIF |
| MACE-OFF | P21/c (14) | 10.291 | 12.226 | 7.655 | 90.00 | 96.67 | 90.00 | -80934.441 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 10.340 | 12.233 | 8.013 | 90.00 | 96.13 | 90.00 | -672.393 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.473 | 12.065 | 8.004 | 90.00 | 96.82 | 90.00 | -674.666 eV | 0.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.271 | 12.276 | 7.651 | 90.00 | 96.56 | 90.00 | -80934.438 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.382 | 12.327 | 7.944 | 90.00 | 96.27 | 90.00 | -672.393 eV | 0.38% | 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.