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) | 11.540 | 16.129 | 7.904 | 90.00 | 90.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.546 | 15.729 | 7.879 | 90.00 | 90.31 | 90.00 | -944.679 eV | 0.48% | Download CIF |
| MACE-OFF | P21/c (14) | 11.602 | 15.638 | 7.557 | 90.00 | 90.82 | 90.00 | -102079.080 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 11.510 | 16.062 | 7.881 | 90.00 | 90.19 | 90.00 | -940.495 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.873 | 15.674 | 7.600 | 90.00 | 94.97 | 90.00 | -944.684 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.047 | 15.387 | 7.429 | 90.00 | 93.59 | 90.00 | -102079.100 kJ/mol | 2.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.144 | 15.882 | 7.484 | 90.00 | 95.71 | 90.00 | -940.324 eV | 2.52% | 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.