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) | 8.132 | 12.705 | 21.160 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.892 | 10.461 | 20.185 | 90.00 | 90.00 | 90.00 | -928.801 eV | 6.25% | Download CIF |
| MACE-OFF | P212121 (19) | 7.951 | 12.355 | 20.846 | 90.00 | 90.00 | 90.00 | -174167.793 kJ/mol | 1.08% | Download CIF |
| UMA Best | P212121 (19) | 8.079 | 12.614 | 21.127 | 90.00 | 90.00 | 90.00 | -1347.667 eV | 0.26% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.925 | 12.177 | 19.949 | 90.00 | 90.00 | 90.00 | -1352.504 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.944 | 12.389 | 20.948 | 90.00 | 90.00 | 90.00 | -174167.766 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.047 | 12.583 | 21.117 | 90.00 | 90.00 | 90.00 | -1347.698 eV | 0.37% | 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.