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 | P21/c (14) | 9.711 | 10.839 | 12.033 | 90.00 | 124.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.895 | 10.847 | 11.922 | 90.00 | 124.90 | 90.00 | -731.467 eV | 0.55% | Download CIF |
| MACE-OFF | P21/c (14) | 9.648 | 10.879 | 11.757 | 90.00 | 125.48 | 90.00 | -89256.879 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 9.721 | 10.857 | 12.060 | 90.00 | 124.19 | 90.00 | -728.233 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.924 | 11.003 | 11.594 | 90.00 | 125.26 | 90.00 | -731.451 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.685 | 10.826 | 11.847 | 90.00 | 125.82 | 90.00 | -89256.880 kJ/mol | 0.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.649 | 10.627 | 12.465 | 90.00 | 124.33 | 90.00 | -728.227 eV | 1.04% | 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.