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) | 10.443 | 11.647 | 15.558 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.267 | 11.350 | 14.530 | 90.00 | 90.00 | 90.00 | -1193.532 eV | 1.81% | Download CIF |
| MACE-OFF | P212121 (19) | 10.400 | 11.446 | 15.427 | 90.00 | 90.00 | 90.00 | -125184.020 kJ/mol | 0.50% | Download CIF |
| UMA Best | P212121 (19) | 10.447 | 11.649 | 15.563 | 90.00 | 90.00 | 90.00 | -1189.940 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.410 | 11.204 | 14.303 | 90.00 | 90.00 | 90.00 | -1193.816 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.973 | 11.494 | 15.335 | 90.00 | 90.00 | 90.00 | -125184.114 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.091 | 11.702 | 15.573 | 90.00 | 90.00 | 90.00 | -1189.793 eV | 0.66% | 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.