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 | P212121 (19) | 6.353 | 7.391 | 24.559 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.358 | 7.388 | 24.449 | 90.00 | 90.00 | 90.00 | -806.249 eV | 0.09% | Download CIF |
| MACE-OFF | P212121 (19) | 6.319 | 7.228 | 24.024 | 90.00 | 90.00 | 90.00 | -93127.727 kJ/mol | 0.82% | Download CIF |
| UMA Best | P212121 (19) | 6.356 | 7.394 | 24.565 | 90.00 | 90.00 | 90.00 | -803.132 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.421 | 7.427 | 24.095 | 90.00 | 90.00 | 90.00 | -806.226 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.390 | 7.157 | 23.901 | 90.00 | 90.00 | 90.00 | -93127.733 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.338 | 7.469 | 24.431 | 90.00 | 90.00 | 90.00 | -803.101 eV | 0.30% | 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.