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) | 7.805 | 8.526 | 15.734 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.791 | 8.402 | 17.103 | 90.00 | 90.00 | 90.00 | -714.253 eV | 3.86% | Download CIF |
| MACE-OFF | P212121 (19) | 7.509 | 8.481 | 15.996 | 90.00 | 90.00 | 90.00 | -90164.499 kJ/mol | 1.00% | Download CIF |
| UMA Best | P212121 (19) | 7.901 | 8.629 | 16.107 | 90.00 | 90.00 | 90.00 | -710.293 eV | 0.80% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.826 | 8.431 | 17.011 | 90.00 | 90.00 | 90.00 | -714.263 eV | 3.63% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.354 | 8.532 | 16.140 | 90.00 | 90.00 | 90.00 | -90164.504 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.737 | 8.654 | 16.510 | 90.00 | 90.00 | 90.00 | -710.235 eV | 1.22% | 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.