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) | 7.982 | 5.945 | 39.270 | 90.00 | 100.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.138 | 5.733 | 39.547 | 90.00 | 100.63 | 90.00 | -1265.890 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 7.793 | 5.894 | 38.918 | 90.00 | 101.39 | 90.00 | -140959.855 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 7.988 | 5.949 | 39.309 | 90.00 | 100.65 | 90.00 | -1263.306 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.127 | 5.786 | 39.649 | 90.00 | 101.68 | 90.00 | -1265.641 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.866 | 5.994 | 39.041 | 90.00 | 100.24 | 90.00 | -140959.567 kJ/mol | 0.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.198 | 6.017 | 39.498 | 90.00 | 101.46 | 90.00 | -1263.098 eV | 0.82% | 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.