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 | Pbca (61) | 10.700 | 15.350 | 10.720 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.853 | 11.821 | 13.086 | 90.00 | 90.00 | 90.00 | -1167.914 eV | 7.75% | Download CIF |
| MACE-OFF | Pbca (61) | 10.482 | 10.491 | 15.020 | 90.00 | 90.00 | 90.00 | -164891.091 kJ/mol | 12.30% | Download CIF |
| UMA Best | Pbca (61) | 10.701 | 15.351 | 10.725 | 90.00 | 90.00 | 90.00 | -1163.623 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.755 | 12.018 | 12.965 | 90.00 | 90.00 | 90.00 | -1167.942 eV | 7.19% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.340 | 14.975 | 10.523 | 90.00 | 90.00 | 90.00 | -164891.100 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.506 | 15.293 | 10.726 | 90.00 | 90.00 | 90.00 | -1163.653 eV | 0.37% | 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.