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) | 11.458 | 10.362 | 16.573 | 90.00 | 96.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.348 | 10.092 | 15.971 | 90.00 | 98.84 | 90.00 | -1268.495 eV | 1.41% | Download CIF |
| MACE-OFF | P21/c (14) | 11.151 | 10.093 | 16.002 | 90.00 | 95.96 | 90.00 | -143665.715 kJ/mol | 1.52% | Download CIF |
| UMA Best | P21/c (14) | 11.413 | 10.288 | 16.402 | 90.00 | 96.85 | 90.00 | -1264.471 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.279 | 10.130 | 15.940 | 90.00 | 98.82 | 90.00 | -1268.464 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.100 | 10.111 | 16.011 | 90.00 | 96.02 | 90.00 | -143665.705 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.261 | 10.310 | 16.327 | 90.00 | 96.66 | 90.00 | -1264.463 eV | 0.62% | 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.