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 | Fdd2 (43) | 15.140 | 23.890 | 5.913 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 15.652 | 21.714 | 5.732 | 90.00 | 90.00 | 90.00 | -1409.132 eV | 2.59% | Download CIF |
| MACE-OFF | Fdd2 (43) | 15.114 | 24.847 | 5.881 | 90.00 | 90.00 | 90.00 | -260666.196 kJ/mol | 0.79% | Download CIF |
| UMA Best | Fdd2 (43) | 15.298 | 24.013 | 5.963 | 90.00 | 90.00 | 90.00 | -1396.678 eV | 0.40% | Download CIF |
| GAFF+MACE | Cc (9) | 5.758 | 14.920 | 11.475 | 90.00 | 98.71 | 90.00 | -703.476 eV | 33.07% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 6.124 | 14.892 | 12.055 | 90.00 | 99.35 | 90.00 | -130332.796 kJ/mol | 34.38% | Download CIF |
| GAFF+UMA | Cc (9) | 6.009 | 15.332 | 12.047 | 90.00 | 99.84 | 90.00 | -698.174 eV | 34.22% | 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.