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 | Cc (9) | 5.030 | 20.554 | 16.883 | 90.00 | 97.38 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 4.775 | 19.379 | 17.322 | 90.00 | 94.64 | 90.00 | -1158.083 eV | 2.48% | Download CIF |
| MACE-OFF | Cc (9) | 4.916 | 20.323 | 16.813 | 90.00 | 97.18 | 90.00 | -131208.662 kJ/mol | 0.65% | Download CIF |
| UMA Best | Cc (9) | 4.975 | 20.570 | 16.921 | 90.00 | 97.17 | 90.00 | -1152.471 eV | 0.25% | Download CIF |
| GAFF+MACE | Cc (9) | 4.835 | 19.516 | 17.254 | 90.00 | 95.75 | 90.00 | -1157.882 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 4.887 | 19.668 | 17.184 | 90.00 | 96.66 | 90.00 | -131208.670 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | Cc (9) | 4.961 | 19.997 | 17.308 | 90.00 | 96.79 | 90.00 | -1152.413 eV | 1.15% | 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.