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) | 10.609 | 19.251 | 13.406 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.996 | 18.958 | 14.190 | 90.00 | 90.00 | 90.00 | -1694.733 eV | 2.19% | Download CIF |
| MACE-OFF Best | Pbca (61) | 10.437 | 19.351 | 13.337 | 90.00 | 90.00 | 90.00 | -330634.278 kJ/mol | 0.44% | Download CIF |
| UMA | Pbca (61) | 10.988 | 19.546 | 13.737 | 90.00 | 90.00 | 90.00 | -1688.412 eV | 1.26% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.138 | 18.815 | 14.091 | 90.00 | 90.00 | 90.00 | -1694.733 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.426 | 19.415 | 13.321 | 90.00 | 90.00 | 90.00 | -330634.278 kJ/mol | 0.53% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.086 | 19.613 | 13.649 | 90.00 | 90.00 | 90.00 | -1688.382 eV | 1.36% | 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.