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 | C2 (5) | 14.812 | 6.921 | 39.483 | 90.00 | 94.20 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 14.785 | 6.905 | 39.312 | 90.00 | 94.29 | 90.00 | -2772.905 eV | 0.15% | Download CIF |
| MACE-OFF | C2 (5) | 14.638 | 6.771 | 39.186 | 90.00 | 94.36 | 90.00 | -294714.463 kJ/mol | 0.69% | Download CIF |
| UMA Best | C2 (5) | 14.815 | 6.922 | 39.486 | 90.00 | 94.21 | 90.00 | -2762.275 eV | 0.01% | Download CIF |
| GAFF+MACE | C2 (5) | 14.652 | 6.918 | 38.545 | 90.00 | 95.77 | 90.00 | -2772.802 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 14.495 | 6.856 | 38.172 | 90.00 | 95.52 | 90.00 | -294714.767 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | C2 (5) | 14.836 | 6.988 | 39.108 | 90.00 | 95.91 | 90.00 | -2762.134 eV | 0.50% | 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.