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 | P2/c (13) | 12.486 | 6.616 | 12.921 | 90.00 | 119.21 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 12.594 | 6.448 | 13.079 | 90.00 | 119.54 | 90.00 | -668.405 eV | 0.80% | Download CIF |
| MACE-OFF | P2/c (13) | 12.641 | 6.592 | 12.518 | 90.00 | 119.25 | 90.00 | -102136.302 kJ/mol | 0.79% | Download CIF |
| UMA Best | P2/c (13) | 12.634 | 6.664 | 13.094 | 90.00 | 118.96 | 90.00 | -665.730 eV | 0.56% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.487 | 7.012 | 11.670 | 86.85 | 73.92 | 63.01 | -334.539 eV | 17.60% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.735 | 7.039 | 11.329 | 76.77 | 72.87 | 62.41 | -51068.203 kJ/mol | 18.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.705 | 7.145 | 11.610 | 81.82 | 73.44 | 63.62 | -332.872 eV | 18.18% | 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.