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 | P21212 (18) | 17.552 | 22.661 | 6.670 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 17.104 | 22.180 | 6.386 | 90.00 | 90.00 | 90.00 | -1815.181 eV | 1.49% | Download CIF |
| MACE-OFF | P21212 (18) | 17.282 | 22.139 | 6.387 | 90.00 | 90.00 | 90.00 | -210380.583 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21212 (18) | 17.555 | 22.664 | 6.671 | 90.00 | 90.00 | 90.00 | -1803.900 eV | 0.01% | Download CIF |
| GAFF+MACE | P21212 (18) | 17.176 | 22.166 | 6.442 | 90.00 | 90.00 | 90.00 | -1814.895 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 17.143 | 22.210 | 6.435 | 90.00 | 90.00 | 90.00 | -210380.128 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21212 (18) | 17.307 | 22.586 | 6.680 | 90.00 | 90.00 | 90.00 | -1803.752 eV | 0.31% | 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.