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) | 9.647 | 13.150 | 15.539 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.360 | 13.613 | 15.388 | 90.00 | 90.00 | 90.00 | -1358.495 eV | 1.24% | Download CIF |
| MACE-OFF | P212121 (19) | 9.563 | 12.977 | 15.208 | 90.00 | 90.00 | 90.00 | -159728.649 kJ/mol | 0.72% | Download CIF |
| UMA Best | P212121 (19) | 9.617 | 13.305 | 15.503 | 90.00 | 90.00 | 90.00 | -1353.097 eV | 0.29% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.519 | 13.090 | 15.526 | 90.00 | 90.00 | 90.00 | -1358.256 eV | 0.31% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.461 | 12.943 | 15.283 | 90.00 | 90.00 | 90.00 | -159728.647 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.497 | 13.251 | 15.661 | 90.00 | 90.00 | 90.00 | -1352.967 eV | 0.52% | 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.