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) | 6.520 | 10.460 | 17.767 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.386 | 10.561 | 17.165 | 90.00 | 90.00 | 90.00 | -817.740 eV | 1.07% | Download CIF |
| MACE-OFF | P212121 (19) | 6.500 | 10.034 | 17.689 | 90.00 | 90.00 | 90.00 | -103037.212 kJ/mol | 0.80% | Download CIF |
| UMA Best | P212121 (19) | 6.527 | 10.412 | 17.753 | 90.00 | 90.00 | 90.00 | -817.646 eV | 0.11% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.395 | 10.672 | 16.986 | 90.00 | 90.00 | 90.00 | -817.744 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.588 | 10.002 | 17.500 | 90.00 | 90.00 | 90.00 | -103037.214 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.680 | 10.317 | 17.527 | 90.00 | 90.00 | 90.00 | -817.617 eV | 0.86% | 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.