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 | P212121 (19) | 5.764 | 14.879 | 23.858 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.531 | 14.279 | 23.705 | 90.00 | 90.00 | 90.00 | -1332.052 eV | 1.45% | Download CIF |
| MACE-OFF | P212121 (19) | 5.523 | 14.641 | 23.875 | 90.00 | 90.00 | 90.00 | -143891.473 kJ/mol | 0.98% | Download CIF |
| UMA Best | P212121 (19) | 5.766 | 14.883 | 23.865 | 90.00 | 90.00 | 90.00 | -1326.329 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.566 | 14.414 | 23.449 | 90.00 | 90.00 | 90.00 | -1332.002 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.551 | 14.927 | 23.356 | 90.00 | 90.00 | 90.00 | -143891.412 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.732 | 15.193 | 23.432 | 90.00 | 90.00 | 90.00 | -1326.231 eV | 0.74% | 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.