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) | 7.533 | 18.940 | 11.267 | 90.00 | 123.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.393 | 17.674 | 11.246 | 90.00 | 124.66 | 90.00 | -832.103 eV | 1.60% | Download CIF |
| MACE-OFF | P21/c (14) | 7.421 | 17.491 | 10.973 | 90.00 | 122.08 | 90.00 | -98996.469 kJ/mol | 2.05% | Download CIF |
| UMA Best | P21/c (14) | 7.445 | 18.722 | 11.183 | 90.00 | 122.80 | 90.00 | -828.573 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.545 | 17.059 | 11.320 | 90.00 | 124.82 | 90.00 | -832.079 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.496 | 17.237 | 11.098 | 90.00 | 122.71 | 90.00 | -98996.468 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.574 | 17.950 | 11.269 | 90.00 | 122.91 | 90.00 | -828.511 eV | 0.98% | 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.