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) | 6.305 | 13.106 | 12.432 | 90.00 | 120.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.067 | 12.736 | 12.006 | 90.00 | 119.62 | 90.00 | -553.686 eV | 1.75% | Download CIF |
| MACE-OFF | P21/c (14) | 6.208 | 12.829 | 12.064 | 90.00 | 119.39 | 90.00 | -88364.083 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 6.288 | 13.078 | 12.397 | 90.00 | 120.42 | 90.00 | -548.146 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.070 | 12.708 | 11.939 | 90.00 | 119.20 | 90.00 | -553.683 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.268 | 12.721 | 12.156 | 90.00 | 120.66 | 90.00 | -88364.073 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.354 | 12.984 | 12.404 | 90.00 | 120.70 | 90.00 | -548.100 eV | 0.35% | 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.