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) | 3.724 | 11.010 | 5.683 | 90.00 | 96.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.948 | 9.837 | 5.912 | 90.00 | 103.72 | 90.00 | -156.769 eV | 4.14% | Download CIF |
| MACE-OFF | P21/c (14) | 3.805 | 10.684 | 5.346 | 90.00 | 90.02 | 90.00 | -22582.897 kJ/mol | 2.42% | Download CIF |
| UMA Best | P21/c (14) | 3.695 | 11.054 | 5.671 | 90.00 | 96.28 | 90.00 | -156.600 eV | 0.23% | Download CIF |
| GAFF+MACE | P21 (4) | 3.769 | 10.662 | 5.570 | 90.00 | 93.24 | 90.00 | -156.496 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 3.624 | 10.886 | 5.554 | 90.00 | 91.21 | 90.00 | -22582.762 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21 (4) | 3.549 | 11.277 | 5.860 | 90.00 | 94.76 | 90.00 | -156.427 eV | 1.84% | 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.