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) | 7.559 | 13.008 | 20.397 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.470 | 12.676 | 20.180 | 90.00 | 90.00 | 90.00 | -1367.293 eV | 0.80% | Download CIF |
| MACE-OFF | P212121 (19) | 7.251 | 12.816 | 19.575 | 90.00 | 90.00 | 90.00 | -140010.598 kJ/mol | 1.60% | Download CIF |
| UMA Best | P212121 (19) | 7.504 | 12.937 | 20.296 | 90.00 | 90.00 | 90.00 | -1357.976 eV | 0.29% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.870 | 12.845 | 20.640 | 90.00 | 90.00 | 90.00 | -1367.501 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.884 | 12.877 | 20.369 | 90.00 | 90.00 | 90.00 | -140010.570 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.002 | 13.211 | 20.815 | 90.00 | 90.00 | 90.00 | -1357.946 eV | 1.83% | 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.