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 | Pna21 (33) | 14.017 | 3.769 | 14.605 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pna21 (33) | 13.996 | 3.778 | 14.656 | 90.00 | 90.00 | 90.00 | -521.214 eV | 0.13% | Download CIF |
| MACE-OFF | Pna21 (33) | 13.912 | 3.733 | 14.578 | 90.00 | 90.00 | 90.00 | -80451.684 kJ/mol | 0.32% | Download CIF |
| UMA | Pna21 (33) | 14.071 | 3.792 | 14.658 | 90.00 | 90.00 | 90.00 | -518.444 eV | 0.23% | Download CIF |
| GAFF+MACE | Pna21 (33) | 13.893 | 3.853 | 14.637 | 90.00 | 90.00 | 90.00 | -521.234 eV | 0.56% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 14.014 | 3.685 | 14.537 | 90.00 | 90.00 | 90.00 | -80451.624 kJ/mol | 0.45% | Download CIF |
| GAFF+UMA | Pna21 (33) | 14.164 | 3.817 | 14.711 | 90.00 | 90.00 | 90.00 | -518.418 eV | 0.51% | 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.