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) | 8.558 | 22.227 | 11.912 | 90.00 | 121.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.412 | 21.752 | 12.055 | 90.00 | 122.35 | 90.00 | -1337.029 eV | 0.92% | Download CIF |
| MACE-OFF | P21/c (14) | 8.275 | 21.722 | 11.621 | 90.00 | 122.84 | 90.00 | -133546.048 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 8.480 | 22.063 | 11.802 | 90.00 | 121.66 | 90.00 | -1331.018 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.278 | 22.508 | 12.028 | 90.00 | 123.13 | 90.00 | -1336.532 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.127 | 21.982 | 11.834 | 90.00 | 123.21 | 90.00 | -133546.029 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.342 | 22.238 | 12.067 | 90.00 | 122.91 | 90.00 | -1330.868 eV | 0.77% | 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.