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) | 7.145 | 13.152 | 17.180 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.721 | 12.482 | 16.901 | 90.00 | 90.00 | 90.00 | -1003.010 eV | 2.11% | Download CIF |
| MACE-OFF | P212121 (19) | 6.895 | 12.900 | 17.264 | 90.00 | 90.00 | 90.00 | -104245.838 kJ/mol | 0.98% | Download CIF |
| UMA Best | P212121 (19) | 7.111 | 13.036 | 17.269 | 90.00 | 90.00 | 90.00 | -1000.698 eV | 0.31% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.913 | 12.807 | 15.454 | 90.00 | 90.00 | 90.00 | -1003.216 eV | 2.65% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.184 | 13.270 | 15.601 | 90.00 | 90.00 | 90.00 | -104245.333 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.226 | 13.440 | 15.731 | 90.00 | 90.00 | 90.00 | -1000.125 eV | 1.96% | 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.