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) | 6.415 | 19.871 | 21.298 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.253 | 19.540 | 20.690 | 90.00 | 90.00 | 90.00 | -1834.666 eV | 1.17% | Download CIF |
| MACE-OFF | P212121 (19) | 6.278 | 19.096 | 20.895 | 90.00 | 90.00 | 90.00 | -209998.378 kJ/mol | 1.32% | Download CIF |
| UMA Best | P212121 (19) | 6.416 | 19.875 | 21.305 | 90.00 | 90.00 | 90.00 | -1826.649 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.302 | 19.683 | 20.682 | 90.00 | 90.00 | 90.00 | -1834.684 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.296 | 19.039 | 20.921 | 90.00 | 90.00 | 90.00 | -209998.354 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.423 | 19.888 | 21.288 | 90.00 | 90.00 | 90.00 | -1826.545 eV | 0.04% | 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.