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) | 9.848 | 10.738 | 12.473 | 90.00 | 120.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.576 | 10.445 | 12.307 | 90.00 | 120.27 | 90.00 | -756.309 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 9.814 | 10.499 | 12.263 | 90.00 | 120.38 | 90.00 | -101079.806 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 9.780 | 10.638 | 12.409 | 90.00 | 120.12 | 90.00 | -752.842 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.602 | 10.318 | 13.373 | 90.00 | 124.85 | 90.00 | -756.068 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.978 | 10.622 | 13.090 | 90.00 | 122.63 | 90.00 | -101078.456 kJ/mol | 2.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.035 | 11.157 | 13.264 | 90.00 | 123.20 | 90.00 | -750.976 eV | 3.34% | 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.