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 | C2/c (15) | 12.671 | 15.795 | 16.290 | 90.00 | 108.42 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 11.600 | 15.823 | 15.662 | 90.00 | 105.73 | 90.00 | -1990.090 eV | 2.33% | Download CIF |
| MACE-OFF | C2/c (15) | 12.168 | 15.467 | 15.714 | 90.00 | 107.02 | 90.00 | -256786.369 kJ/mol | 1.73% | Download CIF |
| UMA | C2/c (15) | 12.382 | 15.898 | 16.117 | 90.00 | 107.63 | 90.00 | -1980.817 eV | 0.74% | Download CIF |
| GAFF+MACE | C2/c (15) | 11.596 | 15.827 | 15.662 | 90.00 | 105.72 | 90.00 | -1990.091 eV | 2.34% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.375 | 15.137 | 15.634 | 90.00 | 107.25 | 90.00 | -256786.386 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 12.770 | 15.651 | 15.979 | 90.00 | 108.14 | 90.00 | -1980.455 eV | 0.63% | 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.