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) | 8.681 | 8.425 | 14.466 | 90.00 | 122.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.544 | 8.151 | 14.174 | 90.00 | 122.21 | 90.00 | -597.696 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 8.540 | 8.361 | 14.513 | 90.00 | 122.84 | 90.00 | -88756.756 kJ/mol | 0.45% | Download CIF |
| UMA Best | P21/c (14) | 8.736 | 8.500 | 14.542 | 90.00 | 122.61 | 90.00 | -593.280 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.624 | 8.037 | 14.176 | 90.00 | 121.53 | 90.00 | -597.704 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.522 | 8.754 | 14.384 | 90.00 | 124.35 | 90.00 | -88756.634 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.766 | 8.819 | 14.925 | 90.00 | 125.21 | 90.00 | -593.126 eV | 1.69% | 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.